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IFLAB-ZINC02966378

 MMsINC code: MMs02004071
Type: Neutral
Formula: C21H25N2O2+
SMILES:   O(CC)c1ccc([N+]=2CC(O)(N3C=2CCCC3)c2ccccc2)cc1
InChI:   InChI=1/C21H25N2O2/c1-2-25-19-13-11-18(12-14-19)22-16-21(24,17-8-4-3-5-9-17)23-15-7-6-10-20(22)23/h3-5,8-9,11-14,24H,2,6-7,10,15-16H2,1H3/q+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.443 g/mol  logS: -4.02742  SlogP: 3.7841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125165  Sterimol/B1: 4.17047  Sterimol/B2: 4.51686  Sterimol/B3: 4.6346
  Sterimol/B4: 6.45234  Sterimol/L: 16.5302 
 
 Surface and Volume Properties
  Accessible surface: 599.803  Positive charged surface: 416.84  Negative charged surface: 182.963  Volume: 345.375
  Hydrophobic surface: 526.516  Hydrophilic surface: 73.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.