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PUBCHEM-ZINC00999718

 MMsINC code: MMs02753209
Type: Neutral
Formula: C24H25N3O4
SMILES:   O\1c2cc(N(CC)CC)ccc2C=C(C(=O)NC(=O)C)/C/1=N\c1ccc(cc1)C(=O)C
InChI:   InChI=1/C24H25N3O4/c1-5-27(6-2)20-12-9-18-13-21(23(30)25-16(4)29)24(31-22(18)14-20)26-19-10-7-17(8-11-19)15(3)28/h7-14H,5-6H2,1-4H3,(H,25,29,30)/b26-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -6.16056  SlogP: 3.9041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060828  Sterimol/B1: 2.3017  Sterimol/B2: 4.78846  Sterimol/B3: 5.32505
  Sterimol/B4: 9.10609  Sterimol/L: 17.3422 
 
 Surface and Volume Properties
  Accessible surface: 716.393  Positive charged surface: 440.127  Negative charged surface: 276.266  Volume: 405.75
  Hydrophobic surface: 532.63  Hydrophilic surface: 183.763
 
 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.