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PUBCHEM-ZINC03732667

 MMsINC code: MMs03061684
Type: Neutral
Formula: C18H20ClN
SMILES:   Clc1cc(ccc1)CC1NCCC1Cc1ccccc1
InChI:   InChI=1/C18H20ClN/c19-17-8-4-7-15(12-17)13-18-16(9-10-20-18)11-14-5-2-1-3-6-14/h1-8,12,16,18,20H,9-11,13H2/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.818 g/mol  logS: -4.17745  SlogP: 4.10324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786434  Sterimol/B1: 2.91277  Sterimol/B2: 3.90424  Sterimol/B3: 4.12281
  Sterimol/B4: 5.85437  Sterimol/L: 16.2372 
 
 Surface and Volume Properties
  Accessible surface: 538.78  Positive charged surface: 312.815  Negative charged surface: 225.965  Volume: 292.5
  Hydrophobic surface: 522.039  Hydrophilic surface: 16.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03061685
PUBCHEM-ZINC03732667