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PUBCHEM-ZINC06176811

MMsINC code: MMs03582461

Type: Neutral
Formula: C24H27N7O3
SMILES:   O1CCCC1Cn1nnnc1CN(Cc1cc2c(nc1O)cc(OC)cc2)Cc1cccnc1
InChI:   InChI=1/C24H27N7O3/c1-33-20-7-6-18-10-19(24(32)26-22(18)11-20)14-30(13-17-4-2-8-25-12-17)16-23-27-28-29-31(23)15-21-5-3-9-34-21/h2,4,6-8,10-12,21H,3,5,9,13-16H2,1H3,(H,26,32)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.526 g/mol  logS: -2.49365  SlogP: 3.7775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192139  Sterimol/B1: 3.9363  Sterimol/B2: 3.97727  Sterimol/B3: 5.48363
  Sterimol/B4: 7.1705  Sterimol/L: 17.1131 
 
 Surface and Volume Properties
  Accessible surface: 659.987  Positive charged surface: 442.406  Negative charged surface: 181.486  Volume: 431.5
  Hydrophobic surface: 545.889  Hydrophilic surface: 114.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  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: 0

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Ions/Tautomers related molecules


MMs03582462
PUBCHEM-ZINC06176811