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PUBCHEM-ZINC03740982

 MMsINC code: MMs03066628
Type: Neutral
Formula: C20H23FN2
SMILES:   Fc1ccc(cc1)-c1[nH]c2c(cccc2CC)c1CCCCN
InChI:   InChI=1/C20H23FN2/c1-2-14-6-5-8-18-17(7-3-4-13-22)20(23-19(14)18)15-9-11-16(21)12-10-15/h5-6,8-12,23H,2-4,7,13,22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.416 g/mol  logS: -5.17056  SlogP: 4.81774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881121  Sterimol/B1: 3.30261  Sterimol/B2: 3.63841  Sterimol/B3: 6.15911
  Sterimol/B4: 6.27797  Sterimol/L: 15.3733 
 
 Surface and Volume Properties
  Accessible surface: 589.023  Positive charged surface: 379.112  Negative charged surface: 205.481  Volume: 322.375
  Hydrophobic surface: 487.129  Hydrophilic surface: 101.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03066629
PUBCHEM-ZINC03740982