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NCID-ZINC05065061

 MMsINC code: MMs02436510
Type: Neutral
Formula: C16H20N2O2
SMILES:   OC1C2C(N(CC1CO)C)Cc1c3c2cccc3[nH]c1
InChI:   InChI=1/C16H20N2O2/c1-18-7-10(8-19)16(20)15-11-3-2-4-12-14(11)9(6-17-12)5-13(15)18/h2-4,6,10,13,15-17,19-20H,5,7-8H2,1H3/t10-,13-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -1.48622  SlogP: 1.09097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541155  Sterimol/B1: 2.06753  Sterimol/B2: 2.66931  Sterimol/B3: 3.32257
  Sterimol/B4: 8.27362  Sterimol/L: 13.6235 
 
 Surface and Volume Properties
  Accessible surface: 466.643  Positive charged surface: 346.039  Negative charged surface: 116.131  Volume: 262.125
  Hydrophobic surface: 337.981  Hydrophilic surface: 128.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02436511
NCID-ZINC05065061