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AURORAFEINCHEMIE-ZINC02436654

 MMsINC code: MMs00453508
Type: Neutral
Formula: C23H20N4O3
SMILES:   o1c2c(nc(nc2NC(Cc2c3c([nH]c2)cccc3)C(O)=O)CC)c2c1cccc2
InChI:   InChI=1/C23H20N4O3/c1-2-19-26-20-15-8-4-6-10-18(15)30-21(20)22(27-19)25-17(23(28)29)11-13-12-24-16-9-5-3-7-14(13)16/h3-10,12,17,24H,2,11H2,1H3,(H,28,29)(H,25,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -5.96544  SlogP: 4.52744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267058  Sterimol/B1: 2.04732  Sterimol/B2: 2.49059  Sterimol/B3: 7.4339
  Sterimol/B4: 10.4768  Sterimol/L: 14.5177 
 
 Surface and Volume Properties
  Accessible surface: 665.346  Positive charged surface: 405.653  Negative charged surface: 250.942  Volume: 372.25
  Hydrophobic surface: 476.271  Hydrophilic surface: 189.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs00453509
AURORAFEINCHEMIE-ZINC02436654