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PUBCHEM-ZINC06267030

 MMsINC code: MMs03648203
Type: Ionized
Formula: C27H33N2O2+
SMILES:   O(Cc1ccccc1)c1cc(ccc1OC)C[NH+]1CCC(Nc2ccc(cc2)C)CC1
InChI:   InChI=1/C27H32N2O2/c1-21-8-11-24(12-9-21)28-25-14-16-29(17-15-25)19-23-10-13-26(30-2)27(18-23)31-20-22-6-4-3-5-7-22/h3-13,18,25,28H,14-17,19-20H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.573 g/mol  logS: -5.7177  SlogP: 4.77482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830948  Sterimol/B1: 3.67468  Sterimol/B2: 4.28083  Sterimol/B3: 4.63803
  Sterimol/B4: 9.36024  Sterimol/L: 18.9094 
 
 Surface and Volume Properties
  Accessible surface: 783.527  Positive charged surface: 550.972  Negative charged surface: 232.556  Volume: 446.5
  Hydrophobic surface: 737.883  Hydrophilic surface: 45.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03648202
PUBCHEM-ZINC06267030