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PUBCHEM-ZINC04450523

 MMsINC code: MMs03121394
Type: Ionized
Formula: C21H22FN2O2+
SMILES:   Fc1ccccc1COc1ccc(cc1OC)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C21H21FN2O2/c1-25-21-11-16(12-24-14-17-5-4-10-23-13-17)8-9-20(21)26-15-18-6-2-3-7-19(18)22/h2-11,13,24H,12,14-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.417 g/mol  logS: -3.77439  SlogP: 3.8711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611734  Sterimol/B1: 2.1658  Sterimol/B2: 4.00244  Sterimol/B3: 4.70726
  Sterimol/B4: 8.13902  Sterimol/L: 19.8073 
 
 Surface and Volume Properties
  Accessible surface: 670.357  Positive charged surface: 466.687  Negative charged surface: 203.67  Volume: 352.625
  Hydrophobic surface: 612.206  Hydrophilic surface: 58.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03121393
PUBCHEM-ZINC04450523