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NCID-ZINC01674984

 MMsINC code: MMs02310368
Type: Neutral
Formula: C16H18N2O3
SMILES:   OC(=O)C(NC(=O)c1nc2c(cc1)cccc2)CC(C)C
InChI:   InChI=1/C16H18N2O3/c1-10(2)9-14(16(20)21)18-15(19)13-8-7-11-5-3-4-6-12(11)17-13/h3-8,10,14H,9H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -3.82773  SlogP: 2.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110958  Sterimol/B1: 2.13972  Sterimol/B2: 3.89355  Sterimol/B3: 4.16819
  Sterimol/B4: 6.93595  Sterimol/L: 14.5409 
 
 Surface and Volume Properties
  Accessible surface: 535.939  Positive charged surface: 313.705  Negative charged surface: 217.049  Volume: 277.75
  Hydrophobic surface: 357.085  Hydrophilic surface: 178.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02310369
NCID-ZINC01674984