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PUBCHEM-ZINC03728251

 MMsINC code: MMs03059771
Type: Ionized
Formula: C20H27FN2O3+2
SMILES:   Fc1cc(C([NH+]2CC[NH2+]CC2)c2cc(OC)ccc2OC)c(OC)cc1
InChI:   InChI=1/C20H25FN2O3/c1-24-15-5-7-19(26-3)17(13-15)20(23-10-8-22-9-11-23)16-12-14(21)4-6-18(16)25-2/h4-7,12-13,20,22H,8-11H2,1-3H3/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.445 g/mol  logS: -3.33735  SlogP: 0.4983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.425769  Sterimol/B1: 4.5851  Sterimol/B2: 4.66375  Sterimol/B3: 6.49302
  Sterimol/B4: 7.19719  Sterimol/L: 13.0312 
 
 Surface and Volume Properties
  Accessible surface: 614.674  Positive charged surface: 502.681  Negative charged surface: 111.993  Volume: 361.25
  Hydrophobic surface: 534.638  Hydrophilic surface: 80.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03059770
PUBCHEM-ZINC03728251