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OTAVA-ZINC06143826

 MMsINC code: MMs02606782
Type: Neutral
Formula: C25H25N5O5
SMILES:   O(C)c1cc2c(-n3c(NC2=O)c(c2nc4c(nc23)cccc4)C(=O)NCCCOCC)cc1OC
InChI:   InChI=1/C25H25N5O5/c1-4-35-11-7-10-26-25(32)20-21-23(28-16-9-6-5-8-15(16)27-21)30-17-13-19(34-3)18(33-2)12-14(17)24(31)29-22(20)30/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3,(H,26,32)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.505 g/mol  logS: -5.92453  SlogP: 3.313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376811  Sterimol/B1: 2.11497  Sterimol/B2: 5.83455  Sterimol/B3: 6.22782
  Sterimol/B4: 9.71297  Sterimol/L: 20.9095 
 
 Surface and Volume Properties
  Accessible surface: 787.408  Positive charged surface: 548.67  Negative charged surface: 238.738  Volume: 438.375
  Hydrophobic surface: 594.127  Hydrophilic surface: 193.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.