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OAKWOOD-ZINC00057007

 MMsINC code: MMs02542665
Type: Neutral
Formula: C17H21NO
SMILES:   OC(C(NC(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21NO/c1-13(2)18-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-13,16-19H,1-2H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.34516  SlogP: 3.6503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17364  Sterimol/B1: 2.24685  Sterimol/B2: 3.11457  Sterimol/B3: 4.07828
  Sterimol/B4: 7.69325  Sterimol/L: 14.1998 
 
 Surface and Volume Properties
  Accessible surface: 492.702  Positive charged surface: 306.631  Negative charged surface: 186.071  Volume: 277.25
  Hydrophobic surface: 419.91  Hydrophilic surface: 72.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02542666
OAKWOOD-ZINC00057007