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IBS-ZINC04953124

MMsINC code: MMs01908909

Type: Neutral
Formula: C19H22ClN3O
SMILES:   Clc1ccc(N2CCN(\N=C(\CC)/c3ccc(O)cc3)CC2)cc1
InChI:   InChI=1/C19H22ClN3O/c1-2-19(15-3-9-18(24)10-4-15)21-23-13-11-22(12-14-23)17-7-5-16(20)6-8-17/h3-10,24H,2,11-14H2,1H3/b21-19+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=161.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.858 g/mol  logS: -4.00949  SlogP: 3.9819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733309  Sterimol/B1: 2.55339  Sterimol/B2: 2.72656  Sterimol/B3: 4.69992
  Sterimol/B4: 7.37915  Sterimol/L: 19.5921 
 
 Surface and Volume Properties
  Accessible surface: 604.359  Positive charged surface: 355.304  Negative charged surface: 249.055  Volume: 334.5
  Hydrophobic surface: 513.747  Hydrophilic surface: 90.612
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.