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IBS-ZINC02290233

 MMsINC code: MMs01824812
Type: Neutral
Formula: C26H23N5O
SMILES:   O=C(NC(C)c1ccccc1)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3
InChI:   InChI=1/C26H23N5O/c1-17(19-12-6-3-7-13-19)28-26(32)22-23-25(30-21-15-9-8-14-20(21)29-23)31(24(22)27)16-18-10-4-2-5-11-18/h2-15,17H,16,27H2,1H3,(H,28,32)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -6.58769  SlogP: 5.0679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198671  Sterimol/B1: 2.98017  Sterimol/B2: 4.94008  Sterimol/B3: 6.63634
  Sterimol/B4: 9.46082  Sterimol/L: 15.0674 
 
 Surface and Volume Properties
  Accessible surface: 713.825  Positive charged surface: 403.973  Negative charged surface: 309.851  Volume: 413.125
  Hydrophobic surface: 584.988  Hydrophilic surface: 128.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.