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IFLAB-ZINC04330943

 MMsINC code: MMs02042578
Type: Neutral
Formula: C24H32N4O3
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)Nc1ccc(cc1C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N4O3/c1-17-5-10-21(18(2)15-17)26-24(30)23(29)25-16-22(28-11-13-31-14-12-28)19-6-8-20(9-7-19)27(3)4/h5-10,15,22H,11-14,16H2,1-4H3,(H,25,29)(H,26,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -4.27861  SlogP: 2.59314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583058  Sterimol/B1: 3.53355  Sterimol/B2: 4.88836  Sterimol/B3: 5.15453
  Sterimol/B4: 5.40899  Sterimol/L: 21.9554 
 
 Surface and Volume Properties
  Accessible surface: 745.885  Positive charged surface: 552.767  Negative charged surface: 193.119  Volume: 423.25
  Hydrophobic surface: 652.997  Hydrophilic surface: 92.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02042579
IFLAB-ZINC04330943