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PUBCHEM-ZINC05139380

 MMsINC code: MMs03211381
Type: Neutral
Formula: C21H28N3O2+
SMILES:   O1C2=CC(=[N+](CC)CC)C=CC2=Nc2c1cc(N(CC)CC)cc2OC
InChI:   InChI=1/C21H28N3O2/c1-6-23(7-2)15-10-11-17-18(12-15)26-20-14-16(24(8-3)9-4)13-19(25-5)21(20)22-17/h10-14H,6-9H2,1-5H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -5.16835  SlogP: 3.9533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334288  Sterimol/B1: 2.13167  Sterimol/B2: 4.49298  Sterimol/B3: 5.76358
  Sterimol/B4: 6.3214  Sterimol/L: 18.1178 
 
 Surface and Volume Properties
  Accessible surface: 648.314  Positive charged surface: 481.144  Negative charged surface: 167.17  Volume: 367.25
  Hydrophobic surface: 515.71  Hydrophilic surface: 132.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.