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IFLAB-ZINC03007643

 MMsINC code: MMs02004492
Type: Neutral
Formula: C24H23N3O4
SMILES:   O=C(C(=O)Nc1ccc(cc1)C(=O)C)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C24H23N3O4/c1-16(28)17-8-10-18(11-9-17)25-24(31)23(30)20-14-27(21-7-3-2-6-19(20)21)15-22(29)26-12-4-5-13-26/h2-3,6-11,14H,4-5,12-13,15H2,1H3,(H,25,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -4.80136  SlogP: 3.5541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285347  Sterimol/B1: 2.94828  Sterimol/B2: 3.79172  Sterimol/B3: 4.01687
  Sterimol/B4: 9.56223  Sterimol/L: 19.3567 
 
 Surface and Volume Properties
  Accessible surface: 705.964  Positive charged surface: 434.409  Negative charged surface: 266.938  Volume: 399.875
  Hydrophobic surface: 561.958  Hydrophilic surface: 144.006
 
 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.