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COMGENEX-ZINC06770379

 MMsINC code: MMs01203521
Type: Neutral
Formula: C25H27N3O3
SMILES:   O1CCOc2c1cc(cc2)CN(C(=O)C1CC1c1ccccc1)Cc1nn(C)c(c1)C
InChI:   InChI=1/C25H27N3O3/c1-17-12-20(26-27(17)2)16-28(15-18-8-9-23-24(13-18)31-11-10-30-23)25(29)22-14-21(22)19-6-4-3-5-7-19/h3-9,12-13,21-22H,10-11,14-16H2,1-2H3/t21-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=124.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.0499  SlogP: 4.72422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118506  Sterimol/B1: 3.62924  Sterimol/B2: 4.31881  Sterimol/B3: 4.68473
  Sterimol/B4: 10.2705  Sterimol/L: 16.8498 
 
 Surface and Volume Properties
  Accessible surface: 698.758  Positive charged surface: 501.589  Negative charged surface: 197.169  Volume: 413.625
  Hydrophobic surface: 633.945  Hydrophilic surface: 64.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.