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PUBCHEM-ZINC01296801

 MMsINC code: MMs02796210
Type: Neutral
Formula: C16H26N2
SMILES:   NCCC1(CC(N(CC1C)C)C)c1ccccc1
InChI:   InChI=1/C16H26N2/c1-13-12-18(3)14(2)11-16(13,9-10-17)15-7-5-4-6-8-15/h4-8,13-14H,9-12,17H2,1-3H3/t13-,14+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -2.04141  SlogP: 2.6333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350221  Sterimol/B1: 2.48323  Sterimol/B2: 3.22319  Sterimol/B3: 6.313
  Sterimol/B4: 6.84617  Sterimol/L: 12.8194 
 
 Surface and Volume Properties
  Accessible surface: 476.862  Positive charged surface: 357.455  Negative charged surface: 119.406  Volume: 272.75
  Hydrophobic surface: 371.265  Hydrophilic surface: 105.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02796211
PUBCHEM-ZINC01296801