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IBS-ZINC06623774

 MMsINC code: MMs01957665
Type: Ionized
Formula: C22H18N3O3-
SMILES:   O=C(NC(Cc1ccccc1)C(=O)[O-])c1nc(c2[nH]c3c(c2c1)cccc3)C
InChI:   InChI=1/C22H19N3O3/c1-13-20-16(15-9-5-6-10-17(15)24-20)12-18(23-13)21(26)25-19(22(27)28)11-14-7-3-2-4-8-14/h2-10,12,19,24H,11H2,1H3,(H,25,26)(H,27,28)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.404 g/mol  logS: -4.96142  SlogP: 2.11549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088868  Sterimol/B1: 2.10805  Sterimol/B2: 3.07243  Sterimol/B3: 5.10576
  Sterimol/B4: 9.16951  Sterimol/L: 15.9423 
 
 Surface and Volume Properties
  Accessible surface: 633.646  Positive charged surface: 337.108  Negative charged surface: 285.75  Volume: 354
  Hydrophobic surface: 498.986  Hydrophilic surface: 134.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01957664
IBS-ZINC06623774