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COMGENEX-ZINC06696987

 MMsINC code: MMs01188947
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1CCCC1Cn1c2c(nc1C(NC(=O)C1CCC1)C)cc(cc2)C(O)=O
InChI:   InChI=1/C20H25N3O4/c1-12(21-19(24)13-4-2-5-13)18-22-16-10-14(20(25)26)7-8-17(16)23(18)11-15-6-3-9-27-15/h7-8,10,12-13,15H,2-6,9,11H2,1H3,(H,21,24)(H,25,26)/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.49225  SlogP: 3.2527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178286  Sterimol/B1: 2.18731  Sterimol/B2: 4.3871  Sterimol/B3: 7.0758
  Sterimol/B4: 8.20888  Sterimol/L: 16.5694 
 
 Surface and Volume Properties
  Accessible surface: 646.245  Positive charged surface: 326.601  Negative charged surface: 155.889  Volume: 357.5
  Hydrophobic surface: 483.862  Hydrophilic surface: 162.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs01188948
COMGENEX-ZINC06696987