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PUBCHEM-ZINC06548146

 MMsINC code: MMs03791280
Type: Neutral
Formula: C19H24ClN3O2
SMILES:   Clc1ccc(OCC(O)CN2CCN(CC2)Cc2ccncc2)cc1
InChI:   InChI=1/C19H24ClN3O2/c20-17-1-3-19(4-2-17)25-15-18(24)14-23-11-9-22(10-12-23)13-16-5-7-21-8-6-16/h1-8,18,24H,9-15H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.873 g/mol  logS: -2.42139  SlogP: 2.5589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512565  Sterimol/B1: 2.97655  Sterimol/B2: 3.60683  Sterimol/B3: 4.88863
  Sterimol/B4: 6.4016  Sterimol/L: 20.2652 
 
 Surface and Volume Properties
  Accessible surface: 647.229  Positive charged surface: 446.181  Negative charged surface: 201.047  Volume: 350.875
  Hydrophobic surface: 575.847  Hydrophilic surface: 71.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03791281
PUBCHEM-ZINC06548146