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CHEMBRIDGE-ZINC04291913

MMsINC code: MMs00767601

Type: Tautomer
Formula: C19H21ClN4
SMILES:   Clc1ccc(cc1)CN1CCN(CC1)c1nc(cc(C)c1C#N)C
InChI:   InChI=1/C19H21ClN4/c1-14-11-15(2)22-19(18(14)12-21)24-9-7-23(8-10-24)13-16-3-5-17(20)6-4-16/h3-6,11H,7-10,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.858 g/mol  logS: -4.05257  SlogP: 3.81212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103596  Sterimol/B1: 3.37667  Sterimol/B2: 4.16111  Sterimol/B3: 5.22971
  Sterimol/B4: 6.47494  Sterimol/L: 17.3257 
 
 Surface and Volume Properties
  Accessible surface: 610.401  Positive charged surface: 373.415  Negative charged surface: 236.986  Volume: 333.75
  Hydrophobic surface: 534.647  Hydrophilic surface: 75.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00767600
CHEMBRIDGE-ZINC04291913