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PUBCHEM-ZINC06424143

 MMsINC code: MMs03724087
Type: Neutral
Formula: C21H19N3O3
SMILES:   o1cccc1CNC(=O)C1C2CC(C=C2)C1c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C21H19N3O3/c25-20-15-5-1-2-6-16(15)23-19(24-20)17-12-7-8-13(10-12)18(17)21(26)22-11-14-4-3-9-27-14/h1-9,12-13,17-18H,10-11H2,(H,22,26)(H,23,24,25)/t12-,13+,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -4.10534  SlogP: 3.4169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1981  Sterimol/B1: 2.097  Sterimol/B2: 4.18039  Sterimol/B3: 4.42099
  Sterimol/B4: 8.60501  Sterimol/L: 13.6388 
 
 Surface and Volume Properties
  Accessible surface: 546.138  Positive charged surface: 346.516  Negative charged surface: 196.833  Volume: 336.25
  Hydrophobic surface: 423.583  Hydrophilic surface: 122.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.