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IFLAB-ZINC04315346

 MMsINC code: MMs02039479
Type: Neutral
Formula: C21H25N3O2
SMILES:   O(C)c1cc(cc(OC)c1)CN1CC(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)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -3.86492  SlogP: 4.2261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413321  Sterimol/B1: 2.45785  Sterimol/B2: 3.32134  Sterimol/B3: 4.11646
  Sterimol/B4: 6.97172  Sterimol/L: 19.0305 
 
 Surface and Volume Properties
  Accessible surface: 641.699  Positive charged surface: 477.27  Negative charged surface: 164.429  Volume: 351.625
  Hydrophobic surface: 577.11  Hydrophilic surface: 64.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs02039480
IFLAB-ZINC04315346