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CHEMBRIDGE-ZINC04120308

 MMsINC code: MMs00762100
Type: Neutral
Formula: C17H22N2O3
SMILES:   O=C1N(CCC(=O)N2CCCCC2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C17H22N2O3/c20-13(18-7-2-1-3-8-18)6-9-19-16(21)14-11-4-5-12(10-11)15(14)17(19)22/h4-5,11-12,14-15H,1-3,6-10H2/t11-,12+,14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -1.24056  SlogP: 1.1961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675216  Sterimol/B1: 3.23104  Sterimol/B2: 3.90329  Sterimol/B3: 4.15082
  Sterimol/B4: 5.4909  Sterimol/L: 15.8882 
 
 Surface and Volume Properties
  Accessible surface: 540.811  Positive charged surface: 388.746  Negative charged surface: 152.065  Volume: 289.625
  Hydrophobic surface: 407.539  Hydrophilic surface: 133.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.