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CHEMDIV-ZINC02477769

 MMsINC code: MMs00879891
Type: Neutral
Formula: C16H25NO
SMILES:   Oc1ccc(cc1CN1CCCCC1)C(C)(C)C
InChI:   InChI=1/C16H25NO/c1-16(2,3)14-7-8-15(18)13(11-14)12-17-9-5-4-6-10-17/h7-8,11,18H,4-6,9-10,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -3.66811  SlogP: 3.942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122838  Sterimol/B1: 2.76037  Sterimol/B2: 4.07654  Sterimol/B3: 4.35432
  Sterimol/B4: 4.90086  Sterimol/L: 14.0449 
 
 Surface and Volume Properties
  Accessible surface: 499.799  Positive charged surface: 370.05  Negative charged surface: 129.749  Volume: 273.625
  Hydrophobic surface: 405.443  Hydrophilic surface: 94.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00879892
CHEMDIV-ZINC02477769