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ASINEX-ZINC00906145

 MMsINC code: MMs00215012
Type: Tautomer
Formula: C23H22N4O3
SMILES:   O=C1C(C(=O)c2ccc(cc2)C)C(N(CCCn2ccnc2)C1=O)c1cccnc1
InChI:   InChI=1/C23H22N4O3/c1-16-5-7-17(8-6-16)21(28)19-20(18-4-2-9-24-14-18)27(23(30)22(19)29)12-3-11-26-13-10-25-15-26/h2,4-10,13-15,19-20H,3,11-12H2,1H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -3.47106  SlogP: 2.99022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994149  Sterimol/B1: 3.18356  Sterimol/B2: 3.89638  Sterimol/B3: 4.54929
  Sterimol/B4: 7.40432  Sterimol/L: 16.8897 
 
 Surface and Volume Properties
  Accessible surface: 619.541  Positive charged surface: 417.6  Negative charged surface: 201.941  Volume: 380.5
  Hydrophobic surface: 476.581  Hydrophilic surface: 142.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00215009
ASINEX-ZINC00906145