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PUBCHEM-ZINC06397023

 MMsINC code: MMs03706351
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(N\N=C(/CCCCC)\c1ccccc1)c1ccc(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C24H31N3O2/c1-4-5-7-12-22(19-10-8-6-9-11-19)26-27-24(29)20-13-15-21(16-14-20)25-23(28)17-18(2)3/h6,8-11,13-16,18H,4-5,7,12,17H2,1-3H3,(H,25,28)(H,27,29)/b26-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -7.0334  SlogP: 5.3856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358303  Sterimol/B1: 2.59408  Sterimol/B2: 2.88871  Sterimol/B3: 4.41702
  Sterimol/B4: 7.89873  Sterimol/L: 23.2619 
 
 Surface and Volume Properties
  Accessible surface: 749.354  Positive charged surface: 494.756  Negative charged surface: 254.598  Volume: 412.125
  Hydrophobic surface: 593.335  Hydrophilic surface: 156.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.