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PUBCHEM-ZINC06396504

 MMsINC code: MMs03706014
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(N\N=C(/CCCC)\c1ccccc1)c1ccc(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C23H29N3O2/c1-4-5-11-21(18-9-7-6-8-10-18)25-26-23(28)19-12-14-20(15-13-19)24-22(27)16-17(2)3/h6-10,12-15,17H,4-5,11,16H2,1-3H3,(H,24,27)(H,26,28)/b25-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -6.51818  SlogP: 4.9955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028838  Sterimol/B1: 2.23959  Sterimol/B2: 3.00997  Sterimol/B3: 4.68425
  Sterimol/B4: 7.60939  Sterimol/L: 22.1948 
 
 Surface and Volume Properties
  Accessible surface: 720.329  Positive charged surface: 464.099  Negative charged surface: 256.23  Volume: 395.5
  Hydrophobic surface: 561.605  Hydrophilic surface: 158.724
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.