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KEYORGANICS-ZINC04060268

 MMsINC code: MMs02120533
Type: Neutral
Formula: C16H24N2O2
SMILES:   O(CC(O)CNC(C)(C)C)c1c2cc([nH]c2ccc1)C
InChI:   InChI=1/C16H24N2O2/c1-11-8-13-14(18-11)6-5-7-15(13)20-10-12(19)9-17-16(2,3)4/h5-8,12,17-19H,9-10H2,1-4H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -2.58458  SlogP: 2.60412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371047  Sterimol/B1: 2.32495  Sterimol/B2: 3.60527  Sterimol/B3: 3.63139
  Sterimol/B4: 7.7661  Sterimol/L: 17.2743 
 
 Surface and Volume Properties
  Accessible surface: 567.128  Positive charged surface: 378.699  Negative charged surface: 182.866  Volume: 292.125
  Hydrophobic surface: 428.66  Hydrophilic surface: 138.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02120534
KEYORGANICS-ZINC04060268