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OTAVA-ZINC06143814

 MMsINC code: MMs02606770
Type: Neutral
Formula: C25H24N4O5
SMILES:   O(C)c1cc2c(-n3c(NC2=O)c(c2nc4c(nc23)cccc4)C(OCCCCC)=O)cc1OC
InChI:   InChI=1/C25H24N4O5/c1-4-5-8-11-34-25(31)20-21-23(27-16-10-7-6-9-15(16)26-21)29-17-13-19(33-3)18(32-2)12-14(17)24(30)28-22(20)29/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.49 g/mol  logS: -7.04793  SlogP: 4.5036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309697  Sterimol/B1: 2.58792  Sterimol/B2: 4.94479  Sterimol/B3: 5.56165
  Sterimol/B4: 9.80095  Sterimol/L: 19.7707 
 
 Surface and Volume Properties
  Accessible surface: 756.146  Positive charged surface: 511.252  Negative charged surface: 244.894  Volume: 421.375
  Hydrophobic surface: 578.533  Hydrophilic surface: 177.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.