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PUBCHEM-ZINC00294329

 MMsINC code: MMs02651294
Type: Neutral
Formula: C18H21ClN2
SMILES:   Clc1ccccc1CN1CCN(CC1)c1ccccc1C
InChI:   InChI=1/C18H21ClN2/c1-15-6-2-5-9-18(15)21-12-10-20(11-13-21)14-16-7-3-4-8-17(16)19/h2-9H,10-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.833 g/mol  logS: -4.02168  SlogP: 4.23702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11534  Sterimol/B1: 1.969  Sterimol/B2: 3.38331  Sterimol/B3: 4.81196
  Sterimol/B4: 6.80638  Sterimol/L: 15.5045 
 
 Surface and Volume Properties
  Accessible surface: 539.959  Positive charged surface: 335.736  Negative charged surface: 204.223  Volume: 305.625
  Hydrophobic surface: 524.207  Hydrophilic surface: 15.752
 
 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


MMs02651295
PUBCHEM-ZINC00294329