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ENAMINE-ZINC03500579

 MMsINC code: MMs01476619
Type: Neutral
Formula: C22H28N2O5
SMILES:   O=C1N(CCCC)C(=O)c2c1cc(cc2)C(OCC(=O)N1C(CCCC1C)C)=O
InChI:   InChI=1/C22H28N2O5/c1-4-5-11-23-20(26)17-10-9-16(12-18(17)21(23)27)22(28)29-13-19(25)24-14(2)7-6-8-15(24)3/h9-10,12,14-15H,4-8,11,13H2,1-3H3/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=82.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -4.83581  SlogP: 3.029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290058  Sterimol/B1: 2.04207  Sterimol/B2: 3.90595  Sterimol/B3: 5.07916
  Sterimol/B4: 5.35662  Sterimol/L: 22.2077 
 
 Surface and Volume Properties
  Accessible surface: 697.917  Positive charged surface: 464.786  Negative charged surface: 233.131  Volume: 385.75
  Hydrophobic surface: 501.767  Hydrophilic surface: 196.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.