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CHEMDIV-ZINC03647724

 MMsINC code: MMs00913682
Type: Ionized
Formula: C21H23FNO+
SMILES:   Fc1ccc(cc1)C[NH2+]CCC(c1ccc(cc1)C)c1occc1
InChI:   InChI=1/C21H22FNO/c1-16-4-8-18(9-5-16)20(21-3-2-14-24-21)12-13-23-15-17-6-10-19(22)11-7-17/h2-11,14,20,23H,12-13,15H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.419 g/mol  logS: -5.29506  SlogP: 4.27912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871553  Sterimol/B1: 2.50706  Sterimol/B2: 3.14808  Sterimol/B3: 4.59824
  Sterimol/B4: 9.43892  Sterimol/L: 17.7673 
 
 Surface and Volume Properties
  Accessible surface: 633.545  Positive charged surface: 379.161  Negative charged surface: 254.384  Volume: 339.25
  Hydrophobic surface: 602.025  Hydrophilic surface: 31.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs00913681
CHEMDIV-ZINC03647724