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PUBCHEM-ZINC03586070

 MMsINC code: MMs03017429
Type: Neutral
Formula: C24H23N5O5
SMILES:   O=C1N2C=C(NC2=Nc2n(cnc12)COC(CO)CO)c1ccc(cc1)-c1ccc(cc1)CO
InChI:   InChI=1/C24H23N5O5/c30-10-15-1-3-16(4-2-15)17-5-7-18(8-6-17)20-9-29-23(33)21-22(27-24(29)26-20)28(13-25-21)14-34-19(11-31)12-32/h1-9,13,19,30-32H,10-12,14H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.478 g/mol  logS: -4.78441  SlogP: 1.9476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109651  Sterimol/B1: 3.73241  Sterimol/B2: 3.74648  Sterimol/B3: 4.89414
  Sterimol/B4: 5.22505  Sterimol/L: 25.5791 
 
 Surface and Volume Properties
  Accessible surface: 760.612  Positive charged surface: 495.514  Negative charged surface: 254.027  Volume: 418
  Hydrophobic surface: 500.608  Hydrophilic surface: 260.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.