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FDA-ZINC00608179

 MMsINC code: MMs01725247
Type: Neutral
Formula: C22H28N2O2
SMILES:   O(C(=O)C1(CCN(CC1)CCc1ccc(N)cc1)c1ccccc1)CC
InChI:   InChI=1/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -3.90493  SlogP: 3.40817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591103  Sterimol/B1: 2.43428  Sterimol/B2: 3.50376  Sterimol/B3: 3.68294
  Sterimol/B4: 9.26084  Sterimol/L: 18.8292 
 
 Surface and Volume Properties
  Accessible surface: 646.584  Positive charged surface: 441.393  Negative charged surface: 205.191  Volume: 366.625
  Hydrophobic surface: 543.354  Hydrophilic surface: 103.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01725248
FDA-ZINC00608179