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PUBCHEM-ZINC03630963

 MMsINC code: MMs03027433
Type: Neutral
Formula: C16H24N2O
SMILES:   OC(C(NCC(CCC#N)(C)C)C)c1ccccc1
InChI:   InChI=1/C16H24N2O/c1-13(15(19)14-8-5-4-6-9-14)18-12-16(2,3)10-7-11-17/h4-6,8-9,13,15,18-19H,7,10,12H2,1-3H3/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.381 g/mol  logS: -2.31642  SlogP: 3.12358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079653  Sterimol/B1: 2.34517  Sterimol/B2: 3.05225  Sterimol/B3: 4.50112
  Sterimol/B4: 5.6982  Sterimol/L: 17.3177 
 
 Surface and Volume Properties
  Accessible surface: 528.239  Positive charged surface: 331.936  Negative charged surface: 196.302  Volume: 283.25
  Hydrophobic surface: 362.507  Hydrophilic surface: 165.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03027434
PUBCHEM-ZINC03630963