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IBS-ZINC02247445

 MMsINC code: MMs01814554
Type: Neutral
Formula: C26H23N5O
SMILES:   O=C(NCc1ccc(cc1)C)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C)cccc3
InChI:   InChI=1/C26H23N5O/c1-16-10-12-18(13-11-16)15-28-26(32)22-23-25(30-21-9-4-3-8-20(21)29-23)31(24(22)27)19-7-5-6-17(2)14-19/h3-14H,15,27H2,1-2H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -7.26428  SlogP: 4.96914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997856  Sterimol/B1: 2.94621  Sterimol/B2: 5.12045  Sterimol/B3: 6.78013
  Sterimol/B4: 9.23891  Sterimol/L: 18.6368 
 
 Surface and Volume Properties
  Accessible surface: 755.618  Positive charged surface: 444.761  Negative charged surface: 310.858  Volume: 413.25
  Hydrophobic surface: 624.702  Hydrophilic surface: 130.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.