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NANOSIN-ZINC03898761

 MMsINC code: MMs02203528
Type: Neutral
Formula: C24H34N2O2
SMILES:   O=C(NC(C(=O)N(CC)CC)C12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C
InChI:   InChI=1/C24H34N2O2/c1-4-26(5-2)23(28)21(25-22(27)20-8-6-16(3)7-9-20)24-13-17-10-18(14-24)12-19(11-17)15-24/h6-9,17-19,21H,4-5,10-15H2,1-3H3,(H,25,27)/t17-,18+,19-,21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.548 g/mol  logS: -6.44365  SlogP: 4.17822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146841  Sterimol/B1: 2.51503  Sterimol/B2: 4.02225  Sterimol/B3: 5.61698
  Sterimol/B4: 8.70743  Sterimol/L: 15.8469 
 
 Surface and Volume Properties
  Accessible surface: 646.993  Positive charged surface: 451.639  Negative charged surface: 195.354  Volume: 397.125
  Hydrophobic surface: 573.999  Hydrophilic surface: 72.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.