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OTAVA-ZINC06143825

 MMsINC code: MMs02606781
Type: Neutral
Formula: C24H23N5O4
SMILES:   O(C)c1cc2c(-n3c(NC2=O)c(c2nc4c(nc23)cccc4)C(=O)NCCCC)cc1OC
InChI:   InChI=1/C24H23N5O4/c1-4-5-10-25-24(31)19-20-22(27-15-9-7-6-8-14(15)26-20)29-16-12-18(33-3)17(32-2)11-13(16)23(30)28-21(19)29/h6-9,11-12H,4-5,10H2,1-3H3,(H,25,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.479 g/mol  logS: -6.29711  SlogP: 3.6865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038881  Sterimol/B1: 2.10891  Sterimol/B2: 4.90465  Sterimol/B3: 5.66081
  Sterimol/B4: 10.0879  Sterimol/L: 18.5429 
 
 Surface and Volume Properties
  Accessible surface: 735.809  Positive charged surface: 498.197  Negative charged surface: 237.612  Volume: 409
  Hydrophobic surface: 548.011  Hydrophilic surface: 187.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.