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IFLAB-ZINC04315346

 MMsINC code: MMs02039480
Type: Ionized
Formula: C21H26N3O2+
SMILES:   O(C)c1cc(cc(OC)c1)C[NH+]1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H25N3O2/c1-25-17-10-15(11-18(12-17)26-2)13-24-9-5-6-16(14-24)21-22-19-7-3-4-8-20(19)23-21/h3-4,7-8,10-12,16H,5-6,9,13-14H2,1-2H3,(H,22,23)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -3.84053  SlogP: 2.809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668042  Sterimol/B1: 2.47258  Sterimol/B2: 3.72346  Sterimol/B3: 4.71355
  Sterimol/B4: 7.5673  Sterimol/L: 19.4957 
 
 Surface and Volume Properties
  Accessible surface: 657.507  Positive charged surface: 503.829  Negative charged surface: 153.678  Volume: 358.5
  Hydrophobic surface: 586.285  Hydrophilic surface: 71.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02039479
IFLAB-ZINC04315346