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PUBCHEM-ZINC03716958

 MMsINC code: MMs03055759
Type: Ionized
Formula: C27H34N2O2+2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C([NH+]1CCC[NH2+]CC1)c1ccccc1C
InChI:   InChI=1/C27H32N2O2/c1-21-9-6-7-12-24(21)27(29-17-8-15-28-16-18-29)23-13-14-25(26(19-23)30-2)31-20-22-10-4-3-5-11-22/h3-7,9-14,19,27-28H,8,15-18,20H2,1-2H3/p+2/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -5.43558  SlogP: 2.88592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156926  Sterimol/B1: 3.28807  Sterimol/B2: 4.10234  Sterimol/B3: 6.7823
  Sterimol/B4: 9.3705  Sterimol/L: 18.9122 
 
 Surface and Volume Properties
  Accessible surface: 745.423  Positive charged surface: 542.119  Negative charged surface: 203.304  Volume: 449.25
  Hydrophobic surface: 677.438  Hydrophilic surface: 67.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03055758
PUBCHEM-ZINC03716958