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IBS-ZINC02279814

 MMsINC code: MMs01822675
Type: Neutral
Formula: C24H25N7O4
SMILES:   O1NC(=CC1Cn1c2c(nc1NCc1cccnc1)N(C)C(=O)N(C)C2=O)c1ccccc1OC
InChI:   InChI=1/C24H25N7O4/c1-29-21-20(22(32)30(2)24(29)33)31(23(27-21)26-13-15-7-6-10-25-12-15)14-16-11-18(28-35-16)17-8-4-5-9-19(17)34-3/h4-12,16,28H,13-14H2,1-3H3,(H,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.509 g/mol  logS: -3.97471  SlogP: 3.0179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536984  Sterimol/B1: 3.23704  Sterimol/B2: 3.87986  Sterimol/B3: 5.13814
  Sterimol/B4: 11.7007  Sterimol/L: 17.4358 
 
 Surface and Volume Properties
  Accessible surface: 775.079  Positive charged surface: 587.736  Negative charged surface: 187.343  Volume: 437.125
  Hydrophobic surface: 620.243  Hydrophilic surface: 154.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.