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OTAVA-ZINC05020253

 MMsINC code: MMs02587574
Type: Neutral
Formula: C23H21N5O2
SMILES:   O=C1Nc2n(-c3c1cccc3)c1nc3c(nc1c2C(=O)NCCC(C)C)cccc3
InChI:   InChI=1/C23H21N5O2/c1-13(2)11-12-24-23(30)18-19-21(26-16-9-5-4-8-15(16)25-19)28-17-10-6-3-7-14(17)22(29)27-20(18)28/h3-10,13H,11-12H2,1-2H3,(H,24,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.454 g/mol  logS: -6.71157  SlogP: 3.9153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406996  Sterimol/B1: 3.58507  Sterimol/B2: 4.12439  Sterimol/B3: 5.96198
  Sterimol/B4: 8.73837  Sterimol/L: 17.1193 
 
 Surface and Volume Properties
  Accessible surface: 676.28  Positive charged surface: 397.084  Negative charged surface: 279.196  Volume: 376.625
  Hydrophobic surface: 489.616  Hydrophilic surface: 186.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.