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IFLAB-ZINC03015429

 MMsINC code: MMs02004760
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1ccc(NC(=O)C(=O)c2c3c(n(c2)CC(=O)N2CCCCC2)cccc3)cc1
InChI:   InChI=1/C24H25N3O4/c1-31-18-11-9-17(10-12-18)25-24(30)23(29)20-15-27(21-8-4-3-7-19(20)21)16-22(28)26-13-5-2-6-14-26/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.74124  SlogP: 3.7502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376675  Sterimol/B1: 3.30381  Sterimol/B2: 3.82596  Sterimol/B3: 4.03952
  Sterimol/B4: 10.5088  Sterimol/L: 18.5513 
 
 Surface and Volume Properties
  Accessible surface: 718.76  Positive charged surface: 479.51  Negative charged surface: 234.165  Volume: 402.125
  Hydrophobic surface: 606.118  Hydrophilic surface: 112.642
 
 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.