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CHEMBRIDGE-ZINC04980997

 MMsINC code: MMs00818324
Type: Neutral
Formula: C19H24ClN2+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C19H23ClN2/c1-15-3-4-16(2)19(13-15)22-11-9-21(10-12-22)14-17-5-7-18(20)8-6-17/h3-8,13H,9-12,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.868 g/mol  logS: -4.47121  SlogP: 3.12834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837732  Sterimol/B1: 2.33813  Sterimol/B2: 3.71775  Sterimol/B3: 4.12892
  Sterimol/B4: 7.16482  Sterimol/L: 17.434 
 
 Surface and Volume Properties
  Accessible surface: 586.266  Positive charged surface: 366.693  Negative charged surface: 219.573  Volume: 330.125
  Hydrophobic surface: 557.75  Hydrophilic surface: 28.516
 
 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


MMs00818325
CHEMBRIDGE-ZINC04980997