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IBS-ZINC02441301

 MMsINC code: MMs01865543
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(C)c1ccc(cc1)C1=NC=2N(c3c(cccc3)C(=O)C=2C(=O)N1CCCOC)C
InChI:   InChI=1/C23H23N3O4/c1-25-18-8-5-4-7-17(18)20(27)19-22(25)24-21(15-9-11-16(30-3)12-10-15)26(23(19)28)13-6-14-29-2/h4-5,7-12H,6,13-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=108.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -5.26315  SlogP: 2.8648  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0531867  Sterimol/B1: 2.74191  Sterimol/B2: 3.88259  Sterimol/B3: 5.00874
  Sterimol/B4: 8.45795  Sterimol/L: 17.2265 
 
 Surface and Volume Properties
  Accessible surface: 668.779  Positive charged surface: 489.78  Negative charged surface: 178.998  Volume: 381.875
  Hydrophobic surface: 570.919  Hydrophilic surface: 97.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.