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COMGENEX-ZINC06764904

 MMsINC code: MMs01200357
Type: Neutral
Formula: C20H25N3O4
SMILES:   O(C)c1ccc(-n2ncc(C(=O)N3CC(CCC3)C(OCC)=O)c2C)cc1
InChI:   InChI=1/C20H25N3O4/c1-4-27-20(25)15-6-5-11-22(13-15)19(24)18-12-21-23(14(18)2)16-7-9-17(26-3)10-8-16/h7-10,12,15H,4-6,11,13H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=88.9881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -2.98694  SlogP: 2.60462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033919  Sterimol/B1: 2.03658  Sterimol/B2: 3.08352  Sterimol/B3: 4.08104
  Sterimol/B4: 7.49876  Sterimol/L: 21.4083 
 
 Surface and Volume Properties
  Accessible surface: 659.423  Positive charged surface: 468.511  Negative charged surface: 190.911  Volume: 360.375
  Hydrophobic surface: 546.624  Hydrophilic surface: 112.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.