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CHEMBRIDGE-ZINC01200545

 MMsINC code: MMs00686508
Type: Neutral
Formula: C22H22ClN3O2
SMILES:   Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C22H22ClN3O2/c23-17-7-5-16(6-8-17)21-15-19(18-3-1-2-4-20(18)25-21)22(27)24-9-10-26-11-13-28-14-12-26/h1-8,15H,9-14H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.89 g/mol  logS: -5.43839  SlogP: 3.6172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182533  Sterimol/B1: 2.51691  Sterimol/B2: 2.86275  Sterimol/B3: 3.39083
  Sterimol/B4: 12.5826  Sterimol/L: 17.1953 
 
 Surface and Volume Properties
  Accessible surface: 673.434  Positive charged surface: 407.466  Negative charged surface: 254.897  Volume: 373.125
  Hydrophobic surface: 607.174  Hydrophilic surface: 66.26
 
 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


MMs00686509
CHEMBRIDGE-ZINC01200545