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PUBCHEM-ZINC00001261

 MMsINC code: MMs02625362
Type: Ionized
Formula: C19H20ClN2+
SMILES:   Clc1cc2c(cc1)C(c1ncccc1CC2)=C1CC[NH2+]CC1
InChI:   InChI=1/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.836 g/mol  logS: -3.46799  SlogP: 2.80993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297144  Sterimol/B1: 2.4641  Sterimol/B2: 3.41717  Sterimol/B3: 4.82314
  Sterimol/B4: 10.7402  Sterimol/L: 11.4921 
 
 Surface and Volume Properties
  Accessible surface: 532.512  Positive charged surface: 362.179  Negative charged surface: 170.333  Volume: 309
  Hydrophobic surface: 467.645  Hydrophilic surface: 64.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02625361
PUBCHEM-ZINC00001261