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COMGENEX-ZINC06710263

 MMsINC code: MMs01190868
Type: Neutral
Formula: C20H26N4O4
SMILES:   O1CCN(CC1)CCn1c2c(nc1CNC(=O)C1CCC1)cc(cc2)C(O)=O
InChI:   InChI=1/C20H26N4O4/c25-19(14-2-1-3-14)21-13-18-22-16-12-15(20(26)27)4-5-17(16)24(18)7-6-23-8-10-28-11-9-23/h4-5,12,14H,1-3,6-11,13H2,(H,21,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -2.65939  SlogP: 2.0158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108184  Sterimol/B1: 3.15686  Sterimol/B2: 4.63216  Sterimol/B3: 4.82001
  Sterimol/B4: 8.85886  Sterimol/L: 17.2219 
 
 Surface and Volume Properties
  Accessible surface: 671.593  Positive charged surface: 359.747  Negative charged surface: 146.003  Volume: 368.5
  Hydrophobic surface: 494.474  Hydrophilic surface: 177.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.