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COMGENEX-ZINC06689026

 MMsINC code: MMs01184103
Type: Neutral
Formula: C23H31N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)C1CCCCC1)C1CC1
InChI:   InChI=1/C23H31N3O/c1-17-8-9-18(2)20(14-17)15-25-13-12-24-22(25)16-26(23(27)19-10-11-19)21-6-4-3-5-7-21/h8-9,12-14,19,21H,3-7,10-11,15-16H2,1-2H3

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Potential Energy
Epot(MMFF94)=126.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.521 g/mol  logS: -4.25081  SlogP: 5.15234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185548  Sterimol/B1: 2.31178  Sterimol/B2: 3.69923  Sterimol/B3: 7.17795
  Sterimol/B4: 7.43679  Sterimol/L: 15.346 
 
 Surface and Volume Properties
  Accessible surface: 616.615  Positive charged surface: 419.867  Negative charged surface: 196.747  Volume: 383.375
  Hydrophobic surface: 530.548  Hydrophilic surface: 86.067
 
 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.