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ENAMINE-ZINC05447209

 MMsINC code: MMs01615291
Type: Neutral
Formula: C23H38NO3+
SMILES:   O1CC[N+](CC1)(Cc1ccccc1)CC(O)COC1CC(CC(C1)C)(C)C
InChI:   InChI=1/C23H38NO3/c1-19-13-22(15-23(2,3)14-19)27-18-21(25)17-24(9-11-26-12-10-24)16-20-7-5-4-6-8-20/h4-8,19,21-22,25H,9-18H2,1-3H3/q+1/t19-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.561 g/mol  logS: -4.37433  SlogP: 3.8923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113512  Sterimol/B1: 2.31021  Sterimol/B2: 5.03935  Sterimol/B3: 6.95544
  Sterimol/B4: 7.24814  Sterimol/L: 16.2701 
 
 Surface and Volume Properties
  Accessible surface: 667.713  Positive charged surface: 501.468  Negative charged surface: 166.245  Volume: 398.625
  Hydrophobic surface: 555.422  Hydrophilic surface: 112.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.