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PUBCHEM-ZINC00282746

 MMsINC code: MMs02650225
Type: Neutral
Formula: C19H23ClN2
SMILES:   Clc1ccccc1CN1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C19H23ClN2/c1-15-6-5-9-19(16(15)2)22-12-10-21(11-13-22)14-17-7-3-4-8-18(17)20/h3-9H,10-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.86 g/mol  logS: -4.4956  SlogP: 4.54544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998203  Sterimol/B1: 3.27563  Sterimol/B2: 3.28802  Sterimol/B3: 5.05705
  Sterimol/B4: 5.51581  Sterimol/L: 16.5456 
 
 Surface and Volume Properties
  Accessible surface: 563.516  Positive charged surface: 354.809  Negative charged surface: 208.707  Volume: 320.125
  Hydrophobic surface: 548.621  Hydrophilic surface: 14.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02650226
PUBCHEM-ZINC00282746