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IBS-ZINC02392546

 MMsINC code: MMs01849257
Type: Neutral
Formula: C25H23N7O
SMILES:   O=C(NC1CCCC1)c1c2nc3c(nc2n(\N=C/c2c4c([nH]c2)cccc4)c1N)cccc3
InChI:   InChI=1/C25H23N7O/c26-23-21(25(33)29-16-7-1-2-8-16)22-24(31-20-12-6-5-11-19(20)30-22)32(23)28-14-15-13-27-18-10-4-3-9-17(15)18/h3-6,9-14,16,27H,1-2,7-8,26H2,(H,29,33)/b28-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.507 g/mol  logS: -5.97764  SlogP: 4.2026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235285  Sterimol/B1: 2.31577  Sterimol/B2: 3.609  Sterimol/B3: 6.31121
  Sterimol/B4: 10.5019  Sterimol/L: 15.9791 
 
 Surface and Volume Properties
  Accessible surface: 711.088  Positive charged surface: 434.7  Negative charged surface: 271.271  Volume: 413.125
  Hydrophobic surface: 546.124  Hydrophilic surface: 164.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.