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IBS-ZINC02148000

 MMsINC code: MMs01795348
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(C)c1c(cccc1OC)\C=N\N1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2)C1=O
InChI:   InChI=1/C23H22N4O4/c1-30-20-9-5-6-14(22(20)31-2)11-24-27-13-21(28)26-12-18-16(10-19(26)23(27)29)15-7-3-4-8-17(15)25-18/h3-9,11,19,25H,10,12-13H2,1-2H3/b24-11+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.37503  SlogP: 2.58107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374817  Sterimol/B1: 2.78642  Sterimol/B2: 3.24736  Sterimol/B3: 3.83148
  Sterimol/B4: 7.69603  Sterimol/L: 20.0236 
 
 Surface and Volume Properties
  Accessible surface: 676.586  Positive charged surface: 469.955  Negative charged surface: 200.896  Volume: 387.375
  Hydrophobic surface: 546.69  Hydrophilic surface: 129.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.