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IBS-ZINC02215005

 MMsINC code: MMs01805285
Type: Neutral
Formula: C17H20N2O3
SMILES:   O1CCCC1CN(CC1=Cc2c(NC1=O)cccc2)C(=O)C
InChI:   InChI=1/C17H20N2O3/c1-12(20)19(11-15-6-4-8-22-15)10-14-9-13-5-2-3-7-16(13)18-17(14)21/h2-3,5,7,9,15H,4,6,8,10-11H2,1H3,(H,18,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -2.99374  SlogP: 2.0496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904792  Sterimol/B1: 2.40449  Sterimol/B2: 2.57363  Sterimol/B3: 4.84834
  Sterimol/B4: 7.58989  Sterimol/L: 15.3723 
 
 Surface and Volume Properties
  Accessible surface: 531.975  Positive charged surface: 366.349  Negative charged surface: 165.626  Volume: 293.875
  Hydrophobic surface: 442.616  Hydrophilic surface: 89.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.