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ENAMINE-ZINC02639136

 MMsINC code: MMs01267868
Type: Neutral
Formula: C24H32NO3+
SMILES:   O(CC(O)C[NH2+]C1CCCCCCC1)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C24H31NO3/c26-22(17-25-21-11-7-2-1-3-8-12-21)18-28-23-15-13-20(14-16-23)24(27)19-9-5-4-6-10-19/h4-6,9-10,13-16,21-22,25-26H,1-3,7-8,11-12,17-18H2/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.524 g/mol  logS: -5.54966  SlogP: 3.3336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399974  Sterimol/B1: 2.43211  Sterimol/B2: 3.44853  Sterimol/B3: 4.64142
  Sterimol/B4: 7.79149  Sterimol/L: 21.1787 
 
 Surface and Volume Properties
  Accessible surface: 716.339  Positive charged surface: 500.581  Negative charged surface: 215.758  Volume: 403
  Hydrophobic surface: 628.905  Hydrophilic surface: 87.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01267869
ENAMINE-ZINC02639136