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NCID-ZINC01665434

 MMsINC code: MMs02301589
Type: Neutral
Formula: C15H20N2O3
SMILES:   OC(=O)C(NC(=O)C1Cc2c(N(C1)CC)cccc2)C
InChI:   InChI=1/C15H20N2O3/c1-3-17-9-12(14(18)16-10(2)15(19)20)8-11-6-4-5-7-13(11)17/h4-7,10,12H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -2.07547  SlogP: 1.27447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384696  Sterimol/B1: 2.14948  Sterimol/B2: 2.9557  Sterimol/B3: 3.11764
  Sterimol/B4: 8.79699  Sterimol/L: 14.8672 
 
 Surface and Volume Properties
  Accessible surface: 518.711  Positive charged surface: 335.862  Negative charged surface: 182.849  Volume: 269
  Hydrophobic surface: 343.99  Hydrophilic surface: 174.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02301590
NCID-ZINC01665434