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CHEMDIV-ZINC02907751

 MMsINC code: MMs00888761
Type: Ionized
Formula: C24H34NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)c1ccccc1)CC
InChI:   InChI=1/C24H33NO2/c1-3-24(26,21-13-15-22(16-14-21)27-4-2)23(20-11-7-5-8-12-20)19-25-17-9-6-10-18-25/h5,7-8,11-16,23,26H,3-4,6,9-10,17-19H2,1-2H3/p+1/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.541 g/mol  logS: -4.39405  SlogP: 3.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144986  Sterimol/B1: 2.41587  Sterimol/B2: 4.69835  Sterimol/B3: 5.07103
  Sterimol/B4: 9.78762  Sterimol/L: 17.8668 
 
 Surface and Volume Properties
  Accessible surface: 671.723  Positive charged surface: 504.503  Negative charged surface: 167.22  Volume: 406.25
  Hydrophobic surface: 594.58  Hydrophilic surface: 77.143
 
 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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Parent related molecule:


MMs00888760
CHEMDIV-ZINC02907751