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NCID-ZINC04933913

 MMsINC code: MMs02416822
Type: Neutral
Formula: C16H17NO2
SMILES:   o1c2c(cc(cc2)C(O)CN(C)C)c2c1cccc2
InChI:   InChI=1/C16H17NO2/c1-17(2)10-14(18)11-7-8-16-13(9-11)12-5-3-4-6-15(12)19-16/h3-9,14,18H,10H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -4.3458  SlogP: 3.2765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509552  Sterimol/B1: 2.22074  Sterimol/B2: 4.10966  Sterimol/B3: 4.71898
  Sterimol/B4: 5.50402  Sterimol/L: 15.6669 
 
 Surface and Volume Properties
  Accessible surface: 493.786  Positive charged surface: 332.886  Negative charged surface: 149.111  Volume: 258.125
  Hydrophobic surface: 441.329  Hydrophilic surface: 52.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02416823
NCID-ZINC04933913