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COMGENEX-ZINC04527950

 MMsINC code: MMs01145650
Type: Neutral
Formula: C18H19ClN+
SMILES:   Clc1c2c(cccc2)c(c2c1cccc2)C[NH2+]CCC
InChI:   InChI=1/C18H18ClN/c1-2-11-20-12-17-13-7-3-5-9-15(13)18(19)16-10-6-4-8-14(16)17/h3-10,20H,2,11-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.81 g/mol  logS: -6.12002  SlogP: 4.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618923  Sterimol/B1: 2.4628  Sterimol/B2: 3.71745  Sterimol/B3: 6.15354
  Sterimol/B4: 6.15562  Sterimol/L: 14.6344 
 
 Surface and Volume Properties
  Accessible surface: 527.062  Positive charged surface: 298.623  Negative charged surface: 208.842  Volume: 291.125
  Hydrophobic surface: 480.552  Hydrophilic surface: 46.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs01145651
COMGENEX-ZINC04527950