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CHEMDIV-ZINC04178837

 MMsINC code: MMs00931047
Type: Neutral
Formula: C22H24ClN3O2
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)CCO)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C22H24ClN3O2/c23-18-6-3-17(4-7-18)21(26-12-10-25(11-13-26)14-15-27)19-8-5-16-2-1-9-24-20(16)22(19)28/h1-9,21,27-28H,10-15H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.906 g/mol  logS: -3.8293  SlogP: 3.3886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133989  Sterimol/B1: 2.18226  Sterimol/B2: 3.69851  Sterimol/B3: 4.52126
  Sterimol/B4: 11.4448  Sterimol/L: 15.7209 
 
 Surface and Volume Properties
  Accessible surface: 651.66  Positive charged surface: 434.961  Negative charged surface: 211.164  Volume: 375.75
  Hydrophobic surface: 546.772  Hydrophilic surface: 104.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00931048
CHEMDIV-ZINC04178837