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ENAMINE-ZINC06561400

 MMsINC code: MMs01674839
Type: Neutral
Formula: C17H25NO
SMILES:   O=C(NC1CCCC(C)C1C)c1ccc(cc1)CC
InChI:   InChI=1/C17H25NO/c1-4-14-8-10-15(11-9-14)17(19)18-16-7-5-6-12(2)13(16)3/h8-13,16H,4-7H2,1-3H3,(H,18,19)/t12-,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.393 g/mol  logS: -4.70828  SlogP: 3.80347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560978  Sterimol/B1: 2.23051  Sterimol/B2: 3.60244  Sterimol/B3: 4.31008
  Sterimol/B4: 4.33127  Sterimol/L: 16.7433 
 
 Surface and Volume Properties
  Accessible surface: 530.472  Positive charged surface: 352.189  Negative charged surface: 178.283  Volume: 284.875
  Hydrophobic surface: 438.126  Hydrophilic surface: 92.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.