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IBS-ZINC04734752

 MMsINC code: MMs01890904
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(C)c1cc(cc(OC)c1O)C1n2c3c(nc2NC(C)=C1C(OC(C)C)=O)cccc3
InChI:   InChI=1/C23H25N3O5/c1-12(2)31-22(28)19-13(3)24-23-25-15-8-6-7-9-16(15)26(23)20(19)14-10-17(29-4)21(27)18(11-14)30-5/h6-12,20,27H,1-5H3,(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -5.40325  SlogP: 4.0951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328582  Sterimol/B1: 2.51258  Sterimol/B2: 3.94559  Sterimol/B3: 6.95505
  Sterimol/B4: 10.6977  Sterimol/L: 16.0298 
 
 Surface and Volume Properties
  Accessible surface: 657.128  Positive charged surface: 448.005  Negative charged surface: 209.123  Volume: 400.125
  Hydrophobic surface: 476.725  Hydrophilic surface: 180.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.