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IBS-ZINC02307824

 MMsINC code: MMs01828763
Type: Neutral
Formula: C25H23N5O
SMILES:   O=C1N(C=Nc2n(c3nc4c(nc3c12)cccc4)Cc1ccccc1)C1CCCCC1
InChI:   InChI=1/C25H23N5O/c31-25-21-22-24(28-20-14-8-7-13-19(20)27-22)29(15-17-9-3-1-4-10-17)23(21)26-16-30(25)18-11-5-2-6-12-18/h1,3-4,7-10,13-14,16,18H,2,5-6,11-12,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.493 g/mol  logS: -6.69357  SlogP: 5.3475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706823  Sterimol/B1: 2.24482  Sterimol/B2: 2.34777  Sterimol/B3: 5.22314
  Sterimol/B4: 11.4227  Sterimol/L: 17.4009 
 
 Surface and Volume Properties
  Accessible surface: 677.602  Positive charged surface: 434.427  Negative charged surface: 243.175  Volume: 393.625
  Hydrophobic surface: 580.492  Hydrophilic surface: 97.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.