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COMGENEX-ZINC06689086

 MMsINC code: MMs01184171
Type: Neutral
Formula: C20H27N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccc(cc1)C)C(C)C)C1CCC1
InChI:   InChI=1/C20H27N3O/c1-15(2)23(20(24)18-5-4-6-18)14-19-21-11-12-22(19)13-17-9-7-16(3)8-10-17/h7-12,15,18H,4-6,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.47539  SlogP: 4.30972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988987  Sterimol/B1: 3.06841  Sterimol/B2: 4.33901  Sterimol/B3: 4.48083
  Sterimol/B4: 6.8078  Sterimol/L: 15.8696 
 
 Surface and Volume Properties
  Accessible surface: 586.898  Positive charged surface: 309.911  Negative charged surface: 144.158  Volume: 342.875
  Hydrophobic surface: 509.422  Hydrophilic surface: 77.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.