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ENAMINE-ZINC06848025

 MMsINC code: MMs01704742
Type: Neutral
Formula: C21H19N3O5
SMILES:   O(C(=O)c1cc2nc(C)c(nc2cc1)C)CC(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C21H19N3O5/c1-12-13(2)23-18-10-14(8-9-17(18)22-12)20(26)29-11-19(25)24-16-7-5-4-6-15(16)21(27)28-3/h4-10H,11H2,1-3H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=127.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.07075  SlogP: 2.82874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011399  Sterimol/B1: 2.5241  Sterimol/B2: 3.70013  Sterimol/B3: 4.43055
  Sterimol/B4: 6.02639  Sterimol/L: 21.0406 
 
 Surface and Volume Properties
  Accessible surface: 682.265  Positive charged surface: 440.097  Negative charged surface: 242.168  Volume: 359.125
  Hydrophobic surface: 543.761  Hydrophilic surface: 138.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.