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PUBCHEM-ZINC01995653

 MMsINC code: MMs02838849
Type: Neutral
Formula: C19H21ClN2
SMILES:   Clc1cc2c(CCc3c(cccc3)C2N2CC(NC)C2)cc1
InChI:   InChI=1/C19H21ClN2/c1-21-16-11-22(12-16)19-17-5-3-2-4-13(17)6-7-14-8-9-15(20)10-18(14)19/h2-5,8-10,16,19,21H,6-7,11-12H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.844 g/mol  logS: -4.5201  SlogP: 3.52704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30248  Sterimol/B1: 2.49483  Sterimol/B2: 2.52576  Sterimol/B3: 5.779
  Sterimol/B4: 8.51904  Sterimol/L: 12.861 
 
 Surface and Volume Properties
  Accessible surface: 527.761  Positive charged surface: 295.925  Negative charged surface: 190.095  Volume: 303.5
  Hydrophobic surface: 494.09  Hydrophilic surface: 33.671
 
 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


MMs02838850
PUBCHEM-ZINC01995653