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PUBCHEM-ZINC03737720

 MMsINC code: MMs03064814
Type: Ionized
Formula: C22H27N2O2+
SMILES:   O(C)c1c(cc(cc1C)C)C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C22H26N2O2/c1-5-26-15-6-7-19-17(12-15)16-8-9-23-20(21(16)24-19)18-11-13(2)10-14(3)22(18)25-4/h6-7,10-12,20,23-24H,5,8-9H2,1-4H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.47 g/mol  logS: -4.55794  SlogP: 3.49641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101338  Sterimol/B1: 4.24186  Sterimol/B2: 4.45401  Sterimol/B3: 5.22747
  Sterimol/B4: 5.72058  Sterimol/L: 18.8074 
 
 Surface and Volume Properties
  Accessible surface: 646.841  Positive charged surface: 483.851  Negative charged surface: 157.581  Volume: 364
  Hydrophobic surface: 563.338  Hydrophilic surface: 83.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03064813
PUBCHEM-ZINC03737720