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CHEMDIV-ZINC03647724

 MMsINC code: MMs00913681
Type: Neutral
Formula: C21H22FNO
SMILES:   Fc1ccc(cc1)CNCCC(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/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.411 g/mol  logS: -5.31945  SlogP: 5.30532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921548  Sterimol/B1: 2.54535  Sterimol/B2: 3.21135  Sterimol/B3: 4.59951
  Sterimol/B4: 9.12622  Sterimol/L: 17.8895 
 
 Surface and Volume Properties
  Accessible surface: 625.16  Positive charged surface: 363.154  Negative charged surface: 262.006  Volume: 332.375
  Hydrophobic surface: 603.337  Hydrophilic surface: 21.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00913682
CHEMDIV-ZINC03647724