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CHEMDIV-ZINC06752504

MMsINC code: MMs01015693

Type: Neutral
Formula: C19H21ClN4O2
SMILES:   Clc1cc(NC(=O)CCc2nc3cccnc3n2CCOC)ccc1C
InChI:   InChI=1/C19H21ClN4O2/c1-13-5-6-14(12-15(13)20)22-18(25)8-7-17-23-16-4-3-9-21-19(16)24(17)10-11-26-2/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.856 g/mol  logS: -4.46011  SlogP: 3.87719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401134  Sterimol/B1: 3.24079  Sterimol/B2: 3.67267  Sterimol/B3: 4.5849
  Sterimol/B4: 7.25142  Sterimol/L: 18.9547 
 
 Surface and Volume Properties
  Accessible surface: 654.319  Positive charged surface: 434.198  Negative charged surface: 220.121  Volume: 352
  Hydrophobic surface: 571.954  Hydrophilic surface: 82.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.