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NCID-ZINC04416273

 MMsINC code: MMs02386111
Type: Ionized
Formula: C22H32NO2+
SMILES:   O(C(=O)C(C1CCCC=C1)c1ccccc1)CC[NH+]1CCC(C)C1C
InChI:   InChI=1/C22H31NO2/c1-17-13-14-23(18(17)2)15-16-25-22(24)21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3,5-7,9-11,17-18,20-21H,4,8,12-16H2,1-2H3/p+1/t17-,18+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.503 g/mol  logS: -4.29445  SlogP: 2.9829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127827  Sterimol/B1: 2.43996  Sterimol/B2: 4.71239  Sterimol/B3: 6.13271
  Sterimol/B4: 7.74167  Sterimol/L: 15.3016 
 
 Surface and Volume Properties
  Accessible surface: 652.003  Positive charged surface: 475.878  Negative charged surface: 176.125  Volume: 373
  Hydrophobic surface: 557.641  Hydrophilic surface: 94.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02386110
NCID-ZINC04416273