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COMGENEX-ZINC06764905

 MMsINC code: MMs01200358
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-/m0/s1

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Potential Energy
Epot(MMFF94)=88.2675 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: 0.0495481  Sterimol/B1: 2.54144  Sterimol/B2: 3.25643  Sterimol/B3: 3.98198
  Sterimol/B4: 10.0651  Sterimol/L: 17.1996 
 
 Surface and Volume Properties
  Accessible surface: 659.365  Positive charged surface: 467.218  Negative charged surface: 192.147  Volume: 358.5
  Hydrophobic surface: 546.856  Hydrophilic surface: 112.509
 
 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.