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PUBCHEM-ZINC02025321

 MMsINC code: MMs02857680
Type: Neutral
Formula: C25H23N3O7
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4OC)C2=O)C(O)(CC(=O)N2CCOCC2)
C1=O
InChI:   InChI=1/C25H23N3O7/c1-33-22-14-4-2-3-5-18(14)26-21-15(22)12-28-19(21)10-17-16(23(28)30)13-35-24(31)25(17,32)11-20(29)27-6-8-34-9-7-27/h2-5,10,32H,6-9,11-13H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.473 g/mol  logS: -4.17892  SlogP: 1.0399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500769  Sterimol/B1: 3.69736  Sterimol/B2: 4.2489  Sterimol/B3: 4.90121
  Sterimol/B4: 7.83977  Sterimol/L: 18.3503 
 
 Surface and Volume Properties
  Accessible surface: 719.48  Positive charged surface: 505.467  Negative charged surface: 208.632  Volume: 414.625
  Hydrophobic surface: 524.324  Hydrophilic surface: 195.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: no related molecules available.