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ASINEX-ZINC00320033

 MMsINC code: MMs00118089
Type: Neutral
Formula: C20H23ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=C(C=C2)C)c1NC1CCCCC1
InChI:   InChI=1/C20H22ClN3/c1-14-7-12-18-23-19(15-8-10-16(21)11-9-15)20(24(18)13-14)22-17-5-3-2-4-6-17/h7-13,17,22H,2-6H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.878 g/mol  logS: -5.31661  SlogP: 5.2548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12048  Sterimol/B1: 3.25847  Sterimol/B2: 3.34434  Sterimol/B3: 3.96037
  Sterimol/B4: 9.35137  Sterimol/L: 14.5007 
 
 Surface and Volume Properties
  Accessible surface: 608.247  Positive charged surface: 390.702  Negative charged surface: 217.545  Volume: 338.625
  Hydrophobic surface: 555.618  Hydrophilic surface: 52.629
 
 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


MMs00118090
ASINEX-ZINC00320033