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COMGENEX-ZINC06689699

 MMsINC code: MMs01184856
Type: Neutral
Formula: C21H27N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)C1CC1)C1CC1
InChI:   InChI=1/C21H27N3O/c1-14-10-15(2)19(16(3)11-14)12-23-9-8-22-20(23)13-24(18-6-7-18)21(25)17-4-5-17/h8-11,17-18H,4-7,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.467 g/mol  logS: -3.80597  SlogP: 4.29046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116595  Sterimol/B1: 3.71707  Sterimol/B2: 4.68133  Sterimol/B3: 4.82319
  Sterimol/B4: 5.56258  Sterimol/L: 16.0827 
 
 Surface and Volume Properties
  Accessible surface: 608.314  Positive charged surface: 420.297  Negative charged surface: 188.017  Volume: 360.25
  Hydrophobic surface: 507.25  Hydrophilic surface: 101.064
 
 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.