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PUBCHEM-ZINC06855326

 MMsINC code: MMs03875194
Type: Neutral
Formula: C21H19N3O3
SMILES:   O=C1C(C(=O)C)C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1ncccc1
InChI:   InChI=1/C21H19N3O3/c1-13(25)18-19(17-8-4-5-10-22-17)24(21(27)20(18)26)11-9-14-12-23-16-7-3-2-6-15(14)16/h2-8,10,12,18-19,23H,9,11H2,1H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -3.01445  SlogP: 2.55867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965481  Sterimol/B1: 2.46949  Sterimol/B2: 4.94922  Sterimol/B3: 5.4732
  Sterimol/B4: 5.8635  Sterimol/L: 15.6491 
 
 Surface and Volume Properties
  Accessible surface: 586.523  Positive charged surface: 342.76  Negative charged surface: 239.228  Volume: 342.25
  Hydrophobic surface: 430.088  Hydrophilic surface: 156.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.