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CHEMBRIDGE-ZINC04675788

 MMsINC code: MMs00775967
Type: Ionized
Formula: C27H33N2O2+
SMILES:   O(Cc1ccccc1)c1cc(ccc1OC)C[NH+]1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C27H32N2O2/c1-21-8-7-11-25(22(21)2)29-16-14-28(15-17-29)19-24-12-13-26(30-3)27(18-24)31-20-23-9-5-4-6-10-23/h4-13,18H,14-17,19-20H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.573 g/mol  logS: -5.60558  SlogP: 4.32894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637805  Sterimol/B1: 3.74418  Sterimol/B2: 5.05543  Sterimol/B3: 6.18609
  Sterimol/B4: 6.51855  Sterimol/L: 21.2516 
 
 Surface and Volume Properties
  Accessible surface: 764.562  Positive charged surface: 543.512  Negative charged surface: 221.05  Volume: 446
  Hydrophobic surface: 726.681  Hydrophilic surface: 37.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00775966
CHEMBRIDGE-ZINC04675788