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PUBCHEM-ZINC02066306

 MMsINC code: MMs02868552
Type: Neutral
Formula: C22H33N3O3
SMILES:   O=C1NC(C(C(OCC(CCC)C)=O)C(N1)=C)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C22H33N3O3/c1-6-9-15(4)14-28-21(26)19-16(5)23-22(27)24-20(19)17-10-12-18(13-11-17)25(7-2)8-3/h10-13,15,19-20H,5-9,14H2,1-4H3,(H2,23,24,27)/t15-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -4.59052  SlogP: 4.0915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.064199  Sterimol/B1: 2.98365  Sterimol/B2: 3.62897  Sterimol/B3: 5.25377
  Sterimol/B4: 6.58579  Sterimol/L: 20.7721 
 
 Surface and Volume Properties
  Accessible surface: 710.277  Positive charged surface: 501.176  Negative charged surface: 209.101  Volume: 402.75
  Hydrophobic surface: 471.795  Hydrophilic surface: 238.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.