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IFLAB-ZINC02966158

 MMsINC code: MMs02003958
Type: Neutral
Formula: C21H25N2O3+
SMILES:   O(C)c1cc(ccc1OC)C1(O)N2C(=[N+](C1)c1ccccc1)CCCC2
InChI:   InChI=1/C21H25N2O3/c1-25-18-12-11-16(14-19(18)26-2)21(24)15-22(17-8-4-3-5-9-17)20-10-6-7-13-23(20)21/h3-5,8-9,11-12,14,24H,6-7,10,13,15H2,1-2H3/q+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -3.75059  SlogP: 3.4026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303231  Sterimol/B1: 2.0812  Sterimol/B2: 5.20545  Sterimol/B3: 5.51133
  Sterimol/B4: 7.76501  Sterimol/L: 14.1264 
 
 Surface and Volume Properties
  Accessible surface: 611.157  Positive charged surface: 464.724  Negative charged surface: 146.434  Volume: 351.25
  Hydrophobic surface: 550.423  Hydrophilic surface: 60.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.