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CHEMDIV-ZINC06811650

 MMsINC code: MMs01039394
Type: Ionized
Formula: C24H34NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCC1)c1ccccc1)CCC
InChI:   InChI=1/C24H33NO2/c1-3-16-24(26,21-12-14-22(15-13-21)27-4-2)23(19-25-17-8-9-18-25)20-10-6-5-7-11-20/h5-7,10-15,23,26H,3-4,8-9,16-19H2,1-2H3/p+1/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.541 g/mol  logS: -4.7075  SlogP: 3.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099283  Sterimol/B1: 2.09885  Sterimol/B2: 2.88241  Sterimol/B3: 4.69995
  Sterimol/B4: 11.2332  Sterimol/L: 18.013 
 
 Surface and Volume Properties
  Accessible surface: 668.843  Positive charged surface: 505.015  Negative charged surface: 163.828  Volume: 407.75
  Hydrophobic surface: 581.022  Hydrophilic surface: 87.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs01039393
CHEMDIV-ZINC06811650