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ENAMINE-ZINC06509066

 MMsINC code: MMs01665433
Type: Neutral
Formula: C27H34N2O
SMILES:   O=C(N(Cc1ccccc1)C)C(Nc1ccc(cc1)C12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C27H34N2O/c1-19(26(30)29(2)18-20-6-4-3-5-7-20)28-25-10-8-24(9-11-25)27-15-21-12-22(16-27)14-23(13-21)17-27/h3-11,19,21-23,28H,12-18H2,1-2H3/t19-,21-,22+,23-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.582 g/mol  logS: -8.14781  SlogP: 5.8798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740031  Sterimol/B1: 2.12763  Sterimol/B2: 4.17003  Sterimol/B3: 4.73667
  Sterimol/B4: 8.55796  Sterimol/L: 18.7143 
 
 Surface and Volume Properties
  Accessible surface: 693.335  Positive charged surface: 490.909  Negative charged surface: 202.426  Volume: 420.375
  Hydrophobic surface: 634.509  Hydrophilic surface: 58.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.