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PUBCHEM-ZINC02083418

 MMsINC code: MMs02870951
Type: Neutral
Formula: C31H36N2O
SMILES:   OC(CN1CCC(CC1)C)Cn1c2c(cc(cc2C)C)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C31H36N2O/c1-22-14-16-32(17-15-22)20-27(34)21-33-30-24(3)18-23(2)19-28(30)29(25-10-6-4-7-11-25)31(33)26-12-8-5-9-13-26/h4-13,18-19,22,27,34H,14-17,20-21H2,1-3H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.642 g/mol  logS: -7.98946  SlogP: 6.95134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112782  Sterimol/B1: 2.37248  Sterimol/B2: 3.37594  Sterimol/B3: 5.13683
  Sterimol/B4: 11.579  Sterimol/L: 18.4443 
 
 Surface and Volume Properties
  Accessible surface: 756.539  Positive charged surface: 499.834  Negative charged surface: 252.487  Volume: 481.625
  Hydrophobic surface: 713.99  Hydrophilic surface: 42.549
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02870952
PUBCHEM-ZINC02083418