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IBS-ZINC06624640

 MMsINC code: MMs01958771
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(CC(=O)NCCC(C)C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1
InChI:   InChI=1/C25H23N3O3/c1-15(2)9-11-26-22(29)14-31-16-7-8-21-20(13-16)18-10-12-27-23-17-5-3-4-6-19(17)25(30)28(21)24(18)23/h3-8,10,12-13,15H,9,11,14H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.84459  SlogP: 4.3995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00738599  Sterimol/B1: 2.39744  Sterimol/B2: 3.74234  Sterimol/B3: 3.77773
  Sterimol/B4: 7.00754  Sterimol/L: 23.7198 
 
 Surface and Volume Properties
  Accessible surface: 698.808  Positive charged surface: 436.054  Negative charged surface: 247.895  Volume: 398.375
  Hydrophobic surface: 550.067  Hydrophilic surface: 148.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.