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ASINEX-ZINC04384302

 MMsINC code: MMs00328940
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9003 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: 0.0637552  Sterimol/B1: 2.74352  Sterimol/B2: 3.2397  Sterimol/B3: 3.7155
  Sterimol/B4: 4.99743  Sterimol/L: 15.5858 
 
 Surface and Volume Properties
  Accessible surface: 480.939  Positive charged surface: 362.523  Negative charged surface: 118.416  Volume: 246.75
  Hydrophobic surface: 418.59  Hydrophilic surface: 62.349
 
 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


MMs00328941
ASINEX-ZINC04384302