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KEYORGANICS-ZINC04089492

 MMsINC code: MMs02121933
Type: Tautomer
Formula: C18H21ClN2
SMILES:   Clc1ncc(cc1)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C18H21ClN2/c19-18-7-6-17(13-20-18)14-21-10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.833 g/mol  logS: -3.81527  SlogP: 4.45607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859113  Sterimol/B1: 2.91432  Sterimol/B2: 3.32731  Sterimol/B3: 3.9071
  Sterimol/B4: 6.83737  Sterimol/L: 15.7367 
 
 Surface and Volume Properties
  Accessible surface: 555.514  Positive charged surface: 341.006  Negative charged surface: 214.508  Volume: 302.125
  Hydrophobic surface: 524.837  Hydrophilic surface: 30.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02121932
KEYORGANICS-ZINC04089492