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NCID-ZINC01660214

 MMsINC code: MMs02297630
Type: Neutral
Formula: C15H24N2O
SMILES:   OC(CN(CCN1CCCC1)C)c1ccccc1
InChI:   InChI=1/C15H24N2O/c1-16(11-12-17-9-5-6-10-17)13-15(18)14-7-3-2-4-8-14/h2-4,7-8,15,18H,5-6,9-13H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.37 g/mol  logS: -1.50406  SlogP: 1.8431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707986  Sterimol/B1: 2.25823  Sterimol/B2: 2.4577  Sterimol/B3: 4.89487
  Sterimol/B4: 7.15113  Sterimol/L: 16.1736 
 
 Surface and Volume Properties
  Accessible surface: 521.982  Positive charged surface: 394.042  Negative charged surface: 127.94  Volume: 272.375
  Hydrophobic surface: 479.744  Hydrophilic surface: 42.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02297631
NCID-ZINC01660214