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PUBCHEM-ZINC06388161

 MMsINC code: MMs03701133
Type: Ionized
Formula: C19H22ClF3N3+
SMILES:   Clc1ccc(cc1C([NH+]1CCNCC1)c1ncc(cc1)CC)C(F)(F)F
InChI:   InChI=1/C19H21ClF3N3/c1-2-13-3-6-17(25-12-13)18(26-9-7-24-8-10-26)15-11-14(19(21,22)23)4-5-16(15)20/h3-6,11-12,18,24H,2,7-10H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.853 g/mol  logS: -4.27693  SlogP: 3.30067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204042  Sterimol/B1: 3.66277  Sterimol/B2: 5.64906  Sterimol/B3: 5.66696
  Sterimol/B4: 7.04222  Sterimol/L: 14.182 
 
 Surface and Volume Properties
  Accessible surface: 612.119  Positive charged surface: 360.661  Negative charged surface: 251.458  Volume: 349.125
  Hydrophobic surface: 445.615  Hydrophilic surface: 166.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03701132
PUBCHEM-ZINC06388161