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OTAVA-ZINC00946064

 MMsINC code: MMs02557246
Type: Neutral
Formula: C24H25N7O
SMILES:   O=C(N\N=C\c1ccc(N(C)C)cc1)c1[nH]nc(c1)-c1c(n(nc1C)-c1ccccc1)
C
InChI:   InChI=1/C24H25N7O/c1-16-23(17(2)31(29-16)20-8-6-5-7-9-20)21-14-22(27-26-21)24(32)28-25-15-18-10-12-19(13-11-18)30(3)4/h5-15H,1-4H3,(H,26,27)(H,28,32)/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.512 g/mol  logS: -5.23039  SlogP: 3.70914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01675  Sterimol/B1: 2.10437  Sterimol/B2: 2.11016  Sterimol/B3: 5.04451
  Sterimol/B4: 6.83665  Sterimol/L: 25.6557 
 
 Surface and Volume Properties
  Accessible surface: 764.822  Positive charged surface: 487.545  Negative charged surface: 273.752  Volume: 421.125
  Hydrophobic surface: 610.644  Hydrophilic surface: 154.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.