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IBS-ZINC00703330

 MMsINC code: MMs01757115
Type: Tautomer
Formula: C23H22N4O4
SMILES:   O(C)c1cc(ccc1)C(=O)C1C(N(CCCn2ccnc2)C(=O)C1=O)c1ncccc1
InChI:   InChI=1/C23H22N4O4/c1-31-17-7-4-6-16(14-17)21(28)19-20(18-8-2-3-9-25-18)27(23(30)22(19)29)12-5-11-26-13-10-24-15-26/h2-4,6-10,13-15,19-20H,5,11-12H2,1H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -3.20044  SlogP: 2.6904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102623  Sterimol/B1: 3.29981  Sterimol/B2: 3.66706  Sterimol/B3: 4.65717
  Sterimol/B4: 7.89362  Sterimol/L: 16.7366 
 
 Surface and Volume Properties
  Accessible surface: 642.399  Positive charged surface: 457.735  Negative charged surface: 184.664  Volume: 391.75
  Hydrophobic surface: 498.624  Hydrophilic surface: 143.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01757113
IBS-ZINC00703330