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CHEMDIV-ZINC06823171

 MMsINC code: MMs01044560
Type: Neutral
Formula: C21H19N3O4
SMILES:   O1c2c(cccc2)C(NC)=C(NC(=O)C2CC(=O)N(C2)c2ccccc2)C1=O
InChI:   InChI=1/C21H19N3O4/c1-22-18-15-9-5-6-10-16(15)28-21(27)19(18)23-20(26)13-11-17(25)24(12-13)14-7-3-2-4-8-14/h2-10,13,22H,11-12H2,1H3,(H,23,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.51929  SlogP: 1.6629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762029  Sterimol/B1: 2.38736  Sterimol/B2: 3.78705  Sterimol/B3: 4.70874
  Sterimol/B4: 8.04075  Sterimol/L: 17.6119 
 
 Surface and Volume Properties
  Accessible surface: 604.129  Positive charged surface: 365.412  Negative charged surface: 238.717  Volume: 342.25
  Hydrophobic surface: 491.014  Hydrophilic surface: 113.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.