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CHEMBRIDGE-ZINC01797560

 MMsINC code: MMs00698044
Type: Tautomer
Formula: C24H20N4O4
SMILES:   o1c2c(cc1/C(/O)=C\1/C(N(CCCn3ccnc3)C(=O)C/1=O)c1ccncc1)cccc2
InChI:   InChI=1/C24H20N4O4/c29-22(19-14-17-4-1-2-5-18(17)32-19)20-21(16-6-8-25-9-7-16)28(24(31)23(20)30)12-3-11-27-13-10-26-15-27/h1-2,4-10,13-15,21,29H,3,11-12H2/b22-20-/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.448 g/mol  logS: -4.69705  SlogP: 3.8982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160059  Sterimol/B1: 3.31437  Sterimol/B2: 4.4396  Sterimol/B3: 5.21065
  Sterimol/B4: 8.32705  Sterimol/L: 16.4549 
 
 Surface and Volume Properties
  Accessible surface: 666.771  Positive charged surface: 441.87  Negative charged surface: 222.182  Volume: 394.75
  Hydrophobic surface: 499.893  Hydrophilic surface: 166.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00698042
CHEMBRIDGE-ZINC01797560