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PUBCHEM-ZINC03627203

 MMsINC code: MMs03026091
Type: Ionized
Formula: C18H20ClN2+
SMILES:   Clc1cc2N(c3c(C=C(c2cc1)CC[NH2+]C)cccc3)C
InChI:   InChI=1/C18H19ClN2/c1-20-10-9-13-11-14-5-3-4-6-17(14)21(2)18-12-15(19)7-8-16(13)18/h3-8,11-12,20H,9-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.825 g/mol  logS: -4.10628  SlogP: 3.5452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187566  Sterimol/B1: 2.90193  Sterimol/B2: 3.78406  Sterimol/B3: 5.3129
  Sterimol/B4: 8.25871  Sterimol/L: 14.6875 
 
 Surface and Volume Properties
  Accessible surface: 551.305  Positive charged surface: 365.472  Negative charged surface: 185.834  Volume: 304.75
  Hydrophobic surface: 489.057  Hydrophilic surface: 62.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03026090
PUBCHEM-ZINC03627203