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KEYORGANICS-ZINC01384579

 MMsINC code: MMs02095417
Type: Neutral
Formula: C18H23ClN3+
SMILES:   Clc1ncc(cc1)C[NH+]1CCN(CC1)c1c(cccc1C)C
InChI:   InChI=1/C18H22ClN3/c1-14-4-3-5-15(2)18(14)22-10-8-21(9-11-22)13-16-6-7-17(19)20-12-16/h3-7,12H,8-11,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.856 g/mol  logS: -3.21088  SlogP: 2.52334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987267  Sterimol/B1: 2.17623  Sterimol/B2: 4.05803  Sterimol/B3: 4.51357
  Sterimol/B4: 7.43351  Sterimol/L: 17.4682 
 
 Surface and Volume Properties
  Accessible surface: 569.439  Positive charged surface: 352.926  Negative charged surface: 216.513  Volume: 325.125
  Hydrophobic surface: 517.065  Hydrophilic surface: 52.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs02095418
KEYORGANICS-ZINC01384579