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ENAMINE-ZINC05798054

 MMsINC code: MMs01640353
Type: Neutral
Formula: C23H35N3O3
SMILES:   O=C1N(CC(=O)N(CC(C)C)CC(C)C)C(=O)NC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H35N3O3/c1-15(2)12-25(13-16(3)4)20(27)14-26-21(28)23(7,24-22(26)29)19-10-8-18(9-11-19)17(5)6/h8-11,15-17H,12-14H2,1-7H3,(H,24,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.551 g/mol  logS: -5.16204  SlogP: 4.0291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984401  Sterimol/B1: 2.15857  Sterimol/B2: 3.79306  Sterimol/B3: 5.72502
  Sterimol/B4: 8.63489  Sterimol/L: 18.5728 
 
 Surface and Volume Properties
  Accessible surface: 708.314  Positive charged surface: 467.974  Negative charged surface: 240.34  Volume: 415.25
  Hydrophobic surface: 477.749  Hydrophilic surface: 230.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.