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FDA-ZINC01420561

 MMsINC code: MMs01725426
Type: Tautomer
Formula: C22H30N2
SMILES:   N(CCCN(CC)CC)(C1Cc2c(C1)cccc2)c1ccccc1
InChI:   InChI=1/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.496 g/mol  logS: -4.07961  SlogP: 4.39224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123103  Sterimol/B1: 2.15897  Sterimol/B2: 2.8873  Sterimol/B3: 5.44314
  Sterimol/B4: 9.15073  Sterimol/L: 15.976 
 
 Surface and Volume Properties
  Accessible surface: 627.448  Positive charged surface: 428.389  Negative charged surface: 199.059  Volume: 360.875
  Hydrophobic surface: 574.206  Hydrophilic surface: 53.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01725425
FDA-ZINC01420561