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CHEMDIV-ZINC04924477

MMsINC code: MMs00968599

Type: Neutral
Formula: C21H21ClN2O
SMILES:   Clc1cc2nc3c(CCCC3)c(Nc3ccc(OCC)cc3)c2cc1
InChI:   InChI=1/C21H21ClN2O/c1-2-25-16-10-8-15(9-11-16)23-21-17-5-3-4-6-19(17)24-20-13-14(22)7-12-18(20)21/h7-13H,2-6H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.865 g/mol  logS: -5.79443  SlogP: 5.90924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168997  Sterimol/B1: 2.55339  Sterimol/B2: 5.1799  Sterimol/B3: 6.25894
  Sterimol/B4: 8.1311  Sterimol/L: 14.9215 
 
 Surface and Volume Properties
  Accessible surface: 610.316  Positive charged surface: 375.779  Negative charged surface: 232.567  Volume: 339.875
  Hydrophobic surface: 549.652  Hydrophilic surface: 60.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.