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PUBCHEM-ZINC05319788

 MMsINC code: MMs03239406
Type: Neutral
Formula: C20H25ClN2
SMILES:   Clc1cc2N(c3c(CCc2cc1)cccc3)CC(CN(C)C)C
InChI:   InChI=1/C20H25ClN2/c1-15(13-22(2)3)14-23-19-7-5-4-6-16(19)8-9-17-10-11-18(21)12-20(17)23/h4-7,10-12,15H,8-9,13-14H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.887 g/mol  logS: -4.39077  SlogP: 4.77434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257657  Sterimol/B1: 3.3756  Sterimol/B2: 5.08681  Sterimol/B3: 5.21066
  Sterimol/B4: 8.01244  Sterimol/L: 12.9685 
 
 Surface and Volume Properties
  Accessible surface: 573.737  Positive charged surface: 378.207  Negative charged surface: 195.53  Volume: 337.25
  Hydrophobic surface: 556.561  Hydrophilic surface: 17.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03239407
PUBCHEM-ZINC05319788