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IBS-ZINC00043469

 MMsINC code: MMs01728725
Type: Neutral
Formula: C15H19N3O3
SMILES:   O(\N=C\C(=O)Nc1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C15H19N3O3/c19-14(17-12-7-3-1-4-8-12)11-16-21-15(20)18-13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2,(H,17,19)(H,18,20)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -3.45521  SlogP: 2.6698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298074  Sterimol/B1: 2.96647  Sterimol/B2: 3.51111  Sterimol/B3: 3.692
  Sterimol/B4: 4.61468  Sterimol/L: 19.4246 
 
 Surface and Volume Properties
  Accessible surface: 566.392  Positive charged surface: 384.794  Negative charged surface: 181.598  Volume: 279.625
  Hydrophobic surface: 423.293  Hydrophilic surface: 143.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.