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CHEMBRIDGE-ZINC04133983

 MMsINC code: MMs00762684
Type: Neutral
Formula: C18H25ClN2
SMILES:   Clc1ccc(cc1)CN1CCN(CC1)CC1CCC=CC1
InChI:   InChI=1/C18H25ClN2/c19-18-8-6-17(7-9-18)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-2,6-9,16H,3-5,10-15H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.865 g/mol  logS: -3.0474  SlogP: 4.0803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079818  Sterimol/B1: 2.84504  Sterimol/B2: 3.37451  Sterimol/B3: 4.11884
  Sterimol/B4: 5.15774  Sterimol/L: 18.1582 
 
 Surface and Volume Properties
  Accessible surface: 567.931  Positive charged surface: 389.199  Negative charged surface: 178.731  Volume: 316
  Hydrophobic surface: 527.869  Hydrophilic surface: 40.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00762685
CHEMBRIDGE-ZINC04133983