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PUBCHEM-ZINC03724376

 MMsINC code: MMs03057442
Type: Neutral
Formula: C19H24ClN3
SMILES:   Clc1ccc(cc1)C(N1CCNCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H24ClN3/c1-22(2)18-9-5-16(6-10-18)19(23-13-11-21-12-14-23)15-3-7-17(20)8-4-15/h3-10,19,21H,11-14H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.875 g/mol  logS: -3.60171  SlogP: 3.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165464  Sterimol/B1: 3.12871  Sterimol/B2: 4.99781  Sterimol/B3: 6.07053
  Sterimol/B4: 7.13013  Sterimol/L: 14.3647 
 
 Surface and Volume Properties
  Accessible surface: 585.128  Positive charged surface: 414.792  Negative charged surface: 170.337  Volume: 332.75
  Hydrophobic surface: 556.26  Hydrophilic surface: 28.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03057443
PUBCHEM-ZINC03724376