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PUBCHEM-ZINC06425240

 MMsINC code: MMs03724770
Type: Neutral
Formula: C22H26N2O3
SMILES:   O=C1NC(=O)N(CCC2CCC=C2)C(C(=O)c2cc(cc(c2)C)C)=C1CC
InChI:   InChI=1/C22H26N2O3/c1-4-18-19(20(25)17-12-14(2)11-15(3)13-17)24(22(27)23-21(18)26)10-9-16-7-5-6-8-16/h5,7,11-13,16H,4,6,8-10H2,1-3H3,(H,23,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -5.50862  SlogP: 4.05834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197143  Sterimol/B1: 2.77941  Sterimol/B2: 3.33388  Sterimol/B3: 6.25758
  Sterimol/B4: 9.11009  Sterimol/L: 14.2961 
 
 Surface and Volume Properties
  Accessible surface: 633.83  Positive charged surface: 403.066  Negative charged surface: 230.763  Volume: 364.75
  Hydrophobic surface: 455.601  Hydrophilic surface: 178.229
 
 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.