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PUBCHEM-ZINC05582947

 MMsINC code: MMs03313896
Type: Neutral
Formula: C19H19N3O3
SMILES:   O1c2c(C3CC1(N(C)C(=O)C3C(=O)Nc1ncccc1)C)cccc2
InChI:   InChI=1/C19H19N3O3/c1-19-11-13(12-7-3-4-8-14(12)25-19)16(18(24)22(19)2)17(23)21-15-9-5-6-10-20-15/h3-10,13,16H,11H2,1-2H3,(H,20,21,23)/t13-,16+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -3.10008  SlogP: 2.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1375  Sterimol/B1: 2.16331  Sterimol/B2: 2.88894  Sterimol/B3: 5.15954
  Sterimol/B4: 8.20926  Sterimol/L: 16.2139 
 
 Surface and Volume Properties
  Accessible surface: 559.657  Positive charged surface: 372.759  Negative charged surface: 186.898  Volume: 315.25
  Hydrophobic surface: 472.507  Hydrophilic surface: 87.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.