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NCID-ZINC04353009

MMsINC code: MMs02383482

Type: Ionized
Formula: C22H26NO2+
SMILES:   O=C(C([NH+]1CCCCC1C)CC(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H25NO2/c1-17-10-8-9-15-23(17)20(22(25)19-13-6-3-7-14-19)16-21(24)18-11-4-2-5-12-18/h2-7,11-14,17,20H,8-10,15-16H2,1H3/p+1/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.455 g/mol  logS: -4.62582  SlogP: 2.9682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206358  Sterimol/B1: 2.03466  Sterimol/B2: 5.06962  Sterimol/B3: 6.12384
  Sterimol/B4: 8.76321  Sterimol/L: 13.9732 
 
 Surface and Volume Properties
  Accessible surface: 605.853  Positive charged surface: 382.436  Negative charged surface: 223.418  Volume: 354.25
  Hydrophobic surface: 555.144  Hydrophilic surface: 50.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs02383481
NCID-ZINC04353009