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COMGENEX-ZINC04505909

 MMsINC code: MMs01142626
Type: Neutral
Formula: C27H31N3O2
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N1CC2(CC(CC1C2)(C)C)C)-c1ccccc
1
InChI:   InChI=1/C27H31N3O2/c1-26(2)15-21-16-27(3,17-26)18-29(21)25(31)24-14-23(19-9-8-12-22(13-19)32-4)28-30(24)20-10-6-5-7-11-20/h5-14,21H,15-18H2,1-4H3/t21-,27-/m0/s1

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Potential Energy
Epot(MMFF94)=147.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -6.59071  SlogP: 5.5887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104802  Sterimol/B1: 2.17524  Sterimol/B2: 4.2835  Sterimol/B3: 6.37579
  Sterimol/B4: 9.94275  Sterimol/L: 17.8197 
 
 Surface and Volume Properties
  Accessible surface: 709.529  Positive charged surface: 466.572  Negative charged surface: 242.957  Volume: 433.375
  Hydrophobic surface: 613.268  Hydrophilic surface: 96.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.