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IBS-ZINC02118580

MMsINC code: MMs01789510

Type: Neutral
Formula: C20H16ClN3O
SMILES:   Clc1cc(ccc1)CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C
InChI:   InChI=1/C20H16ClN3O/c1-12-19-16(15-7-2-3-8-17(15)24-19)10-18(23-12)20(25)22-11-13-5-4-6-14(21)9-13/h2-10,24H,11H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.821 g/mol  logS: -5.37795  SlogP: 4.87432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347917  Sterimol/B1: 1.97614  Sterimol/B2: 3.63593  Sterimol/B3: 4.72268
  Sterimol/B4: 7.42842  Sterimol/L: 18.6354 
 
 Surface and Volume Properties
  Accessible surface: 617.625  Positive charged surface: 311.173  Negative charged surface: 294.484  Volume: 325.25
  Hydrophobic surface: 538.184  Hydrophilic surface: 79.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.