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PUBCHEM-ZINC05295431

 MMsINC code: MMs03234457
Type: Neutral
Formula: C23H24N6O4
SMILES:   O(CC(O)Cn1c2c(nc1N\N=C(/C)\c1ccccc1)N(C)C(=O)NC2=O)c1ccccc1
InChI:   InChI=1/C23H24N6O4/c1-15(16-9-5-3-6-10-16)26-27-22-24-20-19(21(31)25-23(32)28(20)2)29(22)13-17(30)14-33-18-11-7-4-8-12-18/h3-12,17,30H,13-14H2,1-2H3,(H,24,27)(H,25,31,32)/b26-15-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.483 g/mol  logS: -4.96643  SlogP: 2.7251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091835  Sterimol/B1: 2.41442  Sterimol/B2: 3.16616  Sterimol/B3: 5.43015
  Sterimol/B4: 11.1766  Sterimol/L: 17.7742 
 
 Surface and Volume Properties
  Accessible surface: 734.772  Positive charged surface: 462.954  Negative charged surface: 271.818  Volume: 416.25
  Hydrophobic surface: 549.447  Hydrophilic surface: 185.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.