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ENAMINE-ZINC06114338

 MMsINC code: MMs01658106
Type: Neutral
Formula: C22H30N2O4
SMILES:   O=C1N(CCC1)Cc1ccc(cc1)C(OC(C(=O)NCC1CCCCC1)C)=O
InChI:   InChI=1/C22H30N2O4/c1-16(21(26)23-14-17-6-3-2-4-7-17)28-22(27)19-11-9-18(10-12-19)15-24-13-5-8-20(24)25/h9-12,16-17H,2-8,13-15H2,1H3,(H,23,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -4.71343  SlogP: 3.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044177  Sterimol/B1: 2.25853  Sterimol/B2: 3.13121  Sterimol/B3: 4.72608
  Sterimol/B4: 8.11677  Sterimol/L: 21.0811 
 
 Surface and Volume Properties
  Accessible surface: 716.483  Positive charged surface: 506.14  Negative charged surface: 210.343  Volume: 388.25
  Hydrophobic surface: 583.183  Hydrophilic surface: 133.3
 
 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.