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CHEMDIV-ZINC03660289

 MMsINC code: MMs00915672
Type: Neutral
Formula: C15H18N2O3
SMILES:   OC(=O)c1n(c2c(cccc2)c1CC(=O)NC(C)C)C
InChI:   InChI=1/C15H18N2O3/c1-9(2)16-13(18)8-11-10-6-4-5-7-12(10)17(3)14(11)15(19)20/h4-7,9H,8H2,1-3H3,(H,16,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -2.55313  SlogP: 2.30277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750803  Sterimol/B1: 2.28711  Sterimol/B2: 4.44325  Sterimol/B3: 4.79768
  Sterimol/B4: 6.76352  Sterimol/L: 13.6341 
 
 Surface and Volume Properties
  Accessible surface: 515.193  Positive charged surface: 344.242  Negative charged surface: 167.591  Volume: 267.625
  Hydrophobic surface: 361.722  Hydrophilic surface: 153.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00915673
CHEMDIV-ZINC03660289