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ENAMINE-ZINC03332486

 MMsINC code: MMs01377625
Type: Neutral
Formula: C23H30N3O3S+
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)C[NH+]1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C23H29N3O3S/c1-16-8-9-18-19(14-16)30-22(21(18)23(28)29-2)24-20(27)15-25-10-12-26(13-11-25)17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3,(H,24,27)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -5.28183  SlogP: 2.00304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062406  Sterimol/B1: 2.45601  Sterimol/B2: 4.02053  Sterimol/B3: 5.44578
  Sterimol/B4: 9.11659  Sterimol/L: 21.2006 
 
 Surface and Volume Properties
  Accessible surface: 731.93  Positive charged surface: 545.714  Negative charged surface: 186.216  Volume: 416.5
  Hydrophobic surface: 620.582  Hydrophilic surface: 111.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01377626
ENAMINE-ZINC03332486