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ENAMINE-ZINC06784478

 MMsINC code: MMs01695661
Type: Ionized
Formula: C24H34NO2+
SMILES:   O(C(c1ccc(cc1)C)c1ccccc1)CC(O)C[NH2+]C1CCCCC1C
InChI:   InChI=1/C24H33NO2/c1-18-12-14-21(15-13-18)24(20-9-4-3-5-10-20)27-17-22(26)16-25-23-11-7-6-8-19(23)2/h3-5,9-10,12-15,19,22-26H,6-8,11,16-17H2,1-2H3/p+1/t19-,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.541 g/mol  logS: -4.95582  SlogP: 3.69952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780923  Sterimol/B1: 2.3896  Sterimol/B2: 4.02295  Sterimol/B3: 4.35224
  Sterimol/B4: 10.6503  Sterimol/L: 18.6118 
 
 Surface and Volume Properties
  Accessible surface: 708.45  Positive charged surface: 500.33  Negative charged surface: 208.12  Volume: 405.125
  Hydrophobic surface: 651.263  Hydrophilic surface: 57.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs01695660
ENAMINE-ZINC06784478