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NIH-ZINC00266530

 MMsINC code: MMs02520931
Type: Neutral
Formula: C15H16N2O2
SMILES:   OC(=O)c1cc(N)c(Nc2cc(cc(c2)C)C)cc1
InChI:   InChI=1/C15H16N2O2/c1-9-5-10(2)7-12(6-9)17-14-4-3-11(15(18)19)8-13(14)16/h3-8,17H,16H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -3.64332  SlogP: 3.32744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721983  Sterimol/B1: 2.17123  Sterimol/B2: 2.34011  Sterimol/B3: 4.46494
  Sterimol/B4: 7.5074  Sterimol/L: 14.5188 
 
 Surface and Volume Properties
  Accessible surface: 491.053  Positive charged surface: 306.716  Negative charged surface: 184.337  Volume: 248.5
  Hydrophobic surface: 329.279  Hydrophilic surface: 161.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02520932
NIH-ZINC00266530