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IBS-ZINC02193859

 MMsINC code: MMs01798194
Type: Neutral
Formula: C23H23N7O
SMILES:   O=C(NCC=C)c1c2nc3c(nc2n(\N=C/c2ccc(N(C)C)cc2)c1N)cccc3
InChI:   InChI=1/C23H23N7O/c1-4-13-25-23(31)19-20-22(28-18-8-6-5-7-17(18)27-20)30(21(19)24)26-14-15-9-11-16(12-10-15)29(2)3/h4-12,14H,1,13,24H2,2-3H3,(H,25,31)/b26-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.485 g/mol  logS: -5.15546  SlogP: 3.0307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.404953  Sterimol/B1: 3.00373  Sterimol/B2: 3.08896  Sterimol/B3: 8.00661
  Sterimol/B4: 9.17848  Sterimol/L: 14.0401 
 
 Surface and Volume Properties
  Accessible surface: 697.441  Positive charged surface: 460.054  Negative charged surface: 237.388  Volume: 399.75
  Hydrophobic surface: 493.618  Hydrophilic surface: 203.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.