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IBS-ZINC02227590

MMsINC code: MMs01809102

Type: Tautomer
Formula: C23H30N2O2
SMILES:   O=C(NC(C)c1ccccc1)C(CCCC)C(=O)NC(C)c1ccccc1
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/h6-15,17-18,21H,4-5,16H2,1-3H3,(H,24,26)(H,25,27)/t17-,18+,21+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.4796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -5.75525  SlogP: 4.7386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944311  Sterimol/B1: 2.37803  Sterimol/B2: 3.83629  Sterimol/B3: 4.07136
  Sterimol/B4: 9.49356  Sterimol/L: 18.3433 
 
 Surface and Volume Properties
  Accessible surface: 680.032  Positive charged surface: 414.475  Negative charged surface: 265.557  Volume: 389.375
  Hydrophobic surface: 570.042  Hydrophilic surface: 109.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1

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MMs01809100
IBS-ZINC02227590