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KEYORGANICS-ZINC01397536

 MMsINC code: MMs02104132
Type: Neutral
Formula: C17H19ClN3+
SMILES:   Clc1ncccc1-c1[nH+]c2cc(C)c(cc2n1CCC)C
InChI:   InChI=1/C17H18ClN3/c1-4-8-21-15-10-12(3)11(2)9-14(15)20-17(21)13-6-5-7-19-16(13)18/h5-7,9-10H,4,8H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.813 g/mol  logS: -5.62409  SlogP: 4.46404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826385  Sterimol/B1: 2.11199  Sterimol/B2: 4.07171  Sterimol/B3: 4.33403
  Sterimol/B4: 8.04105  Sterimol/L: 14.6148 
 
 Surface and Volume Properties
  Accessible surface: 540.761  Positive charged surface: 339.391  Negative charged surface: 201.369  Volume: 299.875
  Hydrophobic surface: 461.03  Hydrophilic surface: 79.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02104133
KEYORGANICS-ZINC01397536