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ENAMINE-ZINC03205375

 MMsINC code: MMs01305698
Type: Neutral
Formula: C22H33N2OPS
SMILES:   S=P(N1CCOCC1)(\C=C\1/N(c2c(cccc2)C/1(C)C)C)C1CCCCC1
InChI:   InChI=1/C22H33N2OPS/c1-22(2)19-11-7-8-12-20(19)23(3)21(22)17-26(27,18-9-5-4-6-10-18)24-13-15-25-16-14-24/h7-8,11-12,17-18H,4-6,9-10,13-16H2,1-3H3/b21-17-/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=243.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.559 g/mol  logS: -4.53831  SlogP: 5.3148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381211  Sterimol/B1: 3.54564  Sterimol/B2: 5.3778  Sterimol/B3: 6.53296
  Sterimol/B4: 7.06586  Sterimol/L: 13.9291 
 
 Surface and Volume Properties
  Accessible surface: 596.189  Positive charged surface: 413.131  Negative charged surface: 183.058  Volume: 397.125
  Hydrophobic surface: 503.383  Hydrophilic surface: 92.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.