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ASINEX-ZINC01378599

MMsINC code: MMs00251698

Type: Neutral
Formula: C22H24ClN3O
SMILES:   Clc1nc2c(cc1CN(C(C)C)C(=O)Nc1ccccc1)cc(cc2C)C
InChI:   InChI=1/C22H24ClN3O/c1-14(2)26(22(27)24-19-8-6-5-7-9-19)13-18-12-17-11-15(3)10-16(4)20(17)25-21(18)23/h5-12,14H,13H2,1-4H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.9797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.907 g/mol  logS: -6.013  SlogP: 6.21394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993703  Sterimol/B1: 3.32183  Sterimol/B2: 3.7872  Sterimol/B3: 4.36883
  Sterimol/B4: 8.90578  Sterimol/L: 15.4618 
 
 Surface and Volume Properties
  Accessible surface: 637.049  Positive charged surface: 361.744  Negative charged surface: 270.298  Volume: 373.5
  Hydrophobic surface: 557.075  Hydrophilic surface: 79.974
 
 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.