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PUBCHEM-ZINC05513814

 MMsINC code: MMs03293584
Type: Neutral
Formula: C16H22N2
SMILES:   [nH]1cc(c2c1cccc2)C1N(CCC1)CCCC
InChI:   InChI=1/C16H22N2/c1-2-3-10-18-11-6-9-16(18)14-12-17-15-8-5-4-7-13(14)15/h4-5,7-8,12,16-17H,2-3,6,9-11H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.366 g/mol  logS: -3.14281  SlogP: 4.2004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124655  Sterimol/B1: 2.18037  Sterimol/B2: 3.70985  Sterimol/B3: 4.03305
  Sterimol/B4: 7.393  Sterimol/L: 14.9093 
 
 Surface and Volume Properties
  Accessible surface: 503.966  Positive charged surface: 358.39  Negative charged surface: 142.627  Volume: 267.5
  Hydrophobic surface: 439.795  Hydrophilic surface: 64.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03293585
PUBCHEM-ZINC05513814