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IBS-ZINC00703330

 MMsINC code: MMs01757114
Type: Tautomer
Formula: C23H22N4O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(CCCn2ccnc2)C(=O)C/1=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/h2-4,6-10,13-15,20,28H,5,11-12H2,1H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -3.3021  SlogP: 3.1606  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115713  Sterimol/B1: 2.95973  Sterimol/B2: 4.1485  Sterimol/B3: 4.70884
  Sterimol/B4: 8.44705  Sterimol/L: 16.6331 
 
 Surface and Volume Properties
  Accessible surface: 651.988  Positive charged surface: 470.087  Negative charged surface: 181.902  Volume: 393.25
  Hydrophobic surface: 492.577  Hydrophilic surface: 159.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01757113
IBS-ZINC00703330