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NCID-ZINC01720318

 MMsINC code: MMs02345343
Type: Ionized
Formula: C21H26NO2+
SMILES:   O(C(C([NH+]1CCCCC1)c1ccccc1)c1ccccc1)C(=O)C
InChI:   InChI=1/C21H25NO2/c1-17(23)24-21(19-13-7-3-8-14-19)20(18-11-5-2-6-12-18)22-15-9-4-10-16-22/h2-3,5-8,11-14,20-21H,4,9-10,15-16H2,1H3/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.444 g/mol  logS: -4.16952  SlogP: 3.2919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311722  Sterimol/B1: 2.20314  Sterimol/B2: 2.57087  Sterimol/B3: 7.39596
  Sterimol/B4: 9.13289  Sterimol/L: 14.47 
 
 Surface and Volume Properties
  Accessible surface: 579.36  Positive charged surface: 390.74  Negative charged surface: 188.62  Volume: 346.125
  Hydrophobic surface: 540.542  Hydrophilic surface: 38.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs02345342
NCID-ZINC01720318