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PUBCHEM-ZINC00292033

 MMsINC code: MMs02650898
Type: Neutral
Formula: C18H21ClN2
SMILES:   Clc1ccccc1N1CCN(CC1)Cc1cc(ccc1)C
InChI:   InChI=1/C18H21ClN2/c1-15-5-4-6-16(13-15)14-20-9-11-21(12-10-20)18-8-3-2-7-17(18)19/h2-8,13H,9-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.833 g/mol  logS: -4.33513  SlogP: 4.23702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116529  Sterimol/B1: 2.09813  Sterimol/B2: 4.23816  Sterimol/B3: 4.76503
  Sterimol/B4: 6.85264  Sterimol/L: 15.5162 
 
 Surface and Volume Properties
  Accessible surface: 555.066  Positive charged surface: 344.052  Negative charged surface: 211.014  Volume: 304.125
  Hydrophobic surface: 539.152  Hydrophilic surface: 15.914
 
 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


MMs02650899
PUBCHEM-ZINC00292033