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ASINEX-ZINC00319858

 MMsINC code: MMs00118022
Type: Neutral
Formula: C20H23ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(c1NC1CCCCC1)C(=CC=C2)C
InChI:   InChI=1/C20H22ClN3/c1-14-6-5-9-18-23-19(15-10-12-16(21)13-11-15)20(24(14)18)22-17-7-3-2-4-8-17/h5-6,9-13,17,22H,2-4,7-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.878 g/mol  logS: -5.60582  SlogP: 5.2548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128855  Sterimol/B1: 2.28266  Sterimol/B2: 3.49468  Sterimol/B3: 3.73938
  Sterimol/B4: 9.23573  Sterimol/L: 14.1445 
 
 Surface and Volume Properties
  Accessible surface: 579.237  Positive charged surface: 367.816  Negative charged surface: 211.421  Volume: 339.625
  Hydrophobic surface: 531.486  Hydrophilic surface: 47.751
 
 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


MMs00118023
ASINEX-ZINC00319858