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PUBCHEM-ZINC06300428

 MMsINC code: MMs03664880
Type: Ionized
Formula: C27H31N2O2+
SMILES:   O(C(C(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C27H30N2O2/c1-21-13-15-25(16-14-21)31-22(2)27(30)29-19-17-28(18-20-29)26(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,22,26H,17-20H2,1-2H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.557 g/mol  logS: -5.86111  SlogP: 3.37452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642461  Sterimol/B1: 3.06387  Sterimol/B2: 5.51257  Sterimol/B3: 5.75371
  Sterimol/B4: 5.83487  Sterimol/L: 20.3735 
 
 Surface and Volume Properties
  Accessible surface: 744.633  Positive charged surface: 473.071  Negative charged surface: 271.562  Volume: 440.875
  Hydrophobic surface: 681.953  Hydrophilic surface: 62.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03664879
PUBCHEM-ZINC06300428