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ASINEX-ZINC04384303

 MMsINC code: MMs00328942
Type: Neutral
Formula: C14H22N2
SMILES:   NCC1CCCN(C1)CCc1ccccc1
InChI:   InChI=1/C14H22N2/c15-11-14-7-4-9-16(12-14)10-8-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12,15H2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.344 g/mol  logS: -1.63787  SlogP: 1.89977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061212  Sterimol/B1: 2.78737  Sterimol/B2: 3.38324  Sterimol/B3: 3.73735
  Sterimol/B4: 4.90957  Sterimol/L: 15.5724 
 
 Surface and Volume Properties
  Accessible surface: 479.399  Positive charged surface: 356.9  Negative charged surface: 122.499  Volume: 246.125
  Hydrophobic surface: 419.33  Hydrophilic surface: 60.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00328943
ASINEX-ZINC04384303