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COMGENEX-ZINC06689373

 MMsINC code: MMs01184492
Type: Neutral
Formula: C23H27N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccccc1C)C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C23H27N3O/c1-17(2)26(23(27)20-11-9-18(3)10-12-20)16-22-24-13-14-25(22)15-21-8-6-5-7-19(21)4/h5-14,17H,15-16H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -4.89313  SlogP: 5.13184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229031  Sterimol/B1: 2.29778  Sterimol/B2: 5.06588  Sterimol/B3: 5.1854
  Sterimol/B4: 9.46869  Sterimol/L: 14.5386 
 
 Surface and Volume Properties
  Accessible surface: 617.957  Positive charged surface: 385.562  Negative charged surface: 232.395  Volume: 374.375
  Hydrophobic surface: 528.479  Hydrophilic surface: 89.478
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.