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COMGENEX-ZINC00319945

 MMsINC code: MMs01121695
Type: Neutral
Formula: C20H23ClN3+
SMILES:   Clc1cc(ccc1)-c1[nH+]c2n(C=CC(=C2)C)c1NC1CCCCC1
InChI:   InChI=1/C20H22ClN3/c1-14-10-11-24-18(12-14)23-19(15-6-5-7-16(21)13-15)20(24)22-17-8-3-2-4-9-17/h5-7,10-13,17,22H,2-4,8-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.878 g/mol  logS: -5.63006  SlogP: 5.2548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131714  Sterimol/B1: 1.98893  Sterimol/B2: 3.54873  Sterimol/B3: 4.61603
  Sterimol/B4: 12.6046  Sterimol/L: 13.091 
 
 Surface and Volume Properties
  Accessible surface: 617.046  Positive charged surface: 395.368  Negative charged surface: 221.678  Volume: 342
  Hydrophobic surface: 563.511  Hydrophilic surface: 53.535
 
 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


MMs01121696
COMGENEX-ZINC00319945