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IBS-ZINC02227590

 MMsINC code: MMs01809100
Type: Neutral
Formula: C23H30N2O2
SMILES:   O=C(NC(C)c1ccccc1)/C(=C(\O)/NC(C)c1ccccc1)/CCCC
InChI:   InChI=1/C23H30N2O2/c1-4-5-16-21(22(26)24-17(2)19-12-8-6-9-13-19)23(27)25-18(3)20-14-10-7-11-15-20/h6-15,17-18,24,26H,4-5,16H2,1-3H3,(H,25,27)/b22-21+/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -5.51874  SlogP: 5.3654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167729  Sterimol/B1: 3.70765  Sterimol/B2: 4.14787  Sterimol/B3: 5.24426
  Sterimol/B4: 8.2572  Sterimol/L: 16.6964 
 
 Surface and Volume Properties
  Accessible surface: 686.555  Positive charged surface: 422.58  Negative charged surface: 263.974  Volume: 386.75
  Hydrophobic surface: 573.476  Hydrophilic surface: 113.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01809101
IBS-ZINC02227590


MMs01809102
IBS-ZINC02227590


MMs01809103
IBS-ZINC02227590


MMs01809104
IBS-ZINC02227590