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PUBCHEM-ZINC03601093

MMsINC code: MMs03018918

Type: Ionized
Formula: C22H32N2O2+2
SMILES:   O(C)c1ccc(cc1)C([NH+]1CC[NH+](CC1)CCO)CCc1ccccc1
InChI:   InChI=1/C22H30N2O2/c1-26-21-10-8-20(9-11-21)22(12-7-19-5-3-2-4-6-19)24-15-13-23(14-16-24)17-18-25/h2-6,8-11,22,25H,7,12-18H2,1H3/p+2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -3.13326  SlogP: 0.24027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105109  Sterimol/B1: 2.47221  Sterimol/B2: 3.04986  Sterimol/B3: 4.74311
  Sterimol/B4: 12.7589  Sterimol/L: 15.9687 
 
 Surface and Volume Properties
  Accessible surface: 677.988  Positive charged surface: 525.697  Negative charged surface: 152.291  Volume: 386.125
  Hydrophobic surface: 590.922  Hydrophilic surface: 87.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs03018917
PUBCHEM-ZINC03601093