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PUBCHEM-ZINC02047786

 MMsINC code: MMs02865574
Type: Neutral
Formula: C19H17N3O3
SMILES:   OC(=O)CCNC(=O)C1(c2c(N(c3c1cccc3)C)cccc2)C#N
InChI:   InChI=1/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -3.4704  SlogP: 2.16848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157333  Sterimol/B1: 2.41857  Sterimol/B2: 5.0451  Sterimol/B3: 6.96333
  Sterimol/B4: 7.15632  Sterimol/L: 15.0909 
 
 Surface and Volume Properties
  Accessible surface: 563.1  Positive charged surface: 322.922  Negative charged surface: 240.178  Volume: 314.125
  Hydrophobic surface: 385.533  Hydrophilic surface: 177.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02865575
PUBCHEM-ZINC02047786