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PUBCHEM-ZINC06417374

 MMsINC code: MMs03718471
Type: Ionized
Formula: C23H37N2O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccccc1)C1C(C2CC1(CC2)C)(C)C
InChI:   InChI=1/C23H36N2O2/c1-22(2)18-9-10-23(3,15-18)21(22)27-17-20(26)16-24-11-13-25(14-12-24)19-7-5-4-6-8-19/h4-8,18,20-21,26H,9-17H2,1-3H3/p+1/t18-,20+,21+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.561 g/mol  logS: -3.45091  SlogP: 1.9838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050167  Sterimol/B1: 2.22472  Sterimol/B2: 3.08944  Sterimol/B3: 5.46207
  Sterimol/B4: 6.26247  Sterimol/L: 20.7674 
 
 Surface and Volume Properties
  Accessible surface: 674.01  Positive charged surface: 513.018  Negative charged surface: 160.992  Volume: 403.875
  Hydrophobic surface: 583.428  Hydrophilic surface: 90.582
 
 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:


MMs03718470
PUBCHEM-ZINC06417374