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PUBCHEM-ZINC06026868

 MMsINC code: MMs03501779
Type: Neutral
Formula: C19H19N3O2
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1ncc(cc1)CC
InChI:   InChI=1/C19H19N3O2/c1-2-11-7-8-15(20-10-11)18-17-13(9-16(22-18)19(23)24)12-5-3-4-6-14(12)21-17/h3-8,10,16,18,21-22H,2,9H2,1H3,(H,23,24)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -3.08628  SlogP: 2.90904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816637  Sterimol/B1: 3.31013  Sterimol/B2: 3.90732  Sterimol/B3: 5.35376
  Sterimol/B4: 5.73319  Sterimol/L: 15.746 
 
 Surface and Volume Properties
  Accessible surface: 560  Positive charged surface: 363.63  Negative charged surface: 190.972  Volume: 310.5
  Hydrophobic surface: 423.47  Hydrophilic surface: 136.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.