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CHEMDIV-ZINC03911643

 MMsINC code: MMs00921036
Type: Neutral
Formula: C20H17ClN3+
SMILES:   Clc1cc(ccc1)-c1[nH+]c2n(C=CC=C2)c1Nc1ccc(cc1)C
InChI:   InChI=1/C20H16ClN3/c1-14-8-10-17(11-9-14)22-20-19(15-5-4-6-16(21)13-15)23-18-7-2-3-12-24(18)20/h2-13,22H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.83 g/mol  logS: -6.1263  SlogP: 5.17212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711374  Sterimol/B1: 2.94536  Sterimol/B2: 3.85573  Sterimol/B3: 4.19344
  Sterimol/B4: 8.65036  Sterimol/L: 16.4955 
 
 Surface and Volume Properties
  Accessible surface: 592.94  Positive charged surface: 324.641  Negative charged surface: 268.299  Volume: 325.125
  Hydrophobic surface: 533.958  Hydrophilic surface: 58.982
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00921037
CHEMDIV-ZINC03911643