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CHEMBLOCK-ZINC04203023

 MMsINC code: MMs00546710
Type: Neutral
Formula: C13H20N2
SMILES:   NCC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C13H20N2/c14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13/h1-5,12H,6-11,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.317 g/mol  logS: -1.5764  SlogP: 2.1237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113248  Sterimol/B1: 2.65932  Sterimol/B2: 3.13153  Sterimol/B3: 3.98479
  Sterimol/B4: 5.46458  Sterimol/L: 13.3116 
 
 Surface and Volume Properties
  Accessible surface: 446.286  Positive charged surface: 335.624  Negative charged surface: 110.663  Volume: 226
  Hydrophobic surface: 380.098  Hydrophilic surface: 66.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00546711
CHEMBLOCK-ZINC04203023