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IBS-ZINC02312568

 MMsINC code: MMs01829837
Type: Neutral
Formula: C26H23N5O
SMILES:   O=C(NC(C)c1ccccc1)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C)cccc3
InChI:   InChI=1/C26H23N5O/c1-16-12-14-19(15-13-16)31-24(27)22(26(32)28-17(2)18-8-4-3-5-9-18)23-25(31)30-21-11-7-6-10-20(21)29-23/h3-15,17H,27H2,1-2H3,(H,28,32)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -7.11757  SlogP: 5.05082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085515  Sterimol/B1: 2.45181  Sterimol/B2: 4.37937  Sterimol/B3: 4.73285
  Sterimol/B4: 12.261  Sterimol/L: 17.2469 
 
 Surface and Volume Properties
  Accessible surface: 729.345  Positive charged surface: 421.3  Negative charged surface: 308.044  Volume: 409.875
  Hydrophobic surface: 603.427  Hydrophilic surface: 125.918
 
 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.