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CHEMBRIDGE-ZINC02872715

 MMsINC code: MMs00730648
Type: Neutral
Formula: C21H19N5O4
SMILES:   o1nc(-c2ccccc2)c(C(=O)Nc2c3nonc3c(N3CCOCC3)cc2)c1C
InChI:   InChI=1/C21H19N5O4/c1-13-17(18(23-29-13)14-5-3-2-4-6-14)21(27)22-15-7-8-16(20-19(15)24-30-25-20)26-9-11-28-12-10-26/h2-8H,9-12H2,1H3,(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.414 g/mol  logS: -5.38333  SlogP: 3.27512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737776  Sterimol/B1: 2.29531  Sterimol/B2: 3.53407  Sterimol/B3: 5.16503
  Sterimol/B4: 10.149  Sterimol/L: 16.8224 
 
 Surface and Volume Properties
  Accessible surface: 647.333  Positive charged surface: 390.538  Negative charged surface: 256.796  Volume: 360.375
  Hydrophobic surface: 473.363  Hydrophilic surface: 173.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.