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COMGENEX-ZINC00320102

 MMsINC code: MMs01121770
Type: Neutral
Formula: C17H19ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CC=C2)c1NC(C)(C)C
InChI:   InChI=1/C17H18ClN3/c1-17(2,3)20-16-15(12-7-9-13(18)10-8-12)19-14-6-4-5-11-21(14)16/h4-11,20H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.813 g/mol  logS: -4.81015  SlogP: 4.3305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155621  Sterimol/B1: 2.19939  Sterimol/B2: 3.59757  Sterimol/B3: 3.84738
  Sterimol/B4: 8.61045  Sterimol/L: 14.8381 
 
 Surface and Volume Properties
  Accessible surface: 534.312  Positive charged surface: 319.77  Negative charged surface: 214.542  Volume: 297.875
  Hydrophobic surface: 429.749  Hydrophilic surface: 104.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs01121771
COMGENEX-ZINC00320102