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FDA-ZINC03812918

 MMsINC code: MMs01725932
Type: Neutral
Formula: C24H34N2O
SMILES:   O(CC(C)C)CC(N1CCCC1)CN(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.549 g/mol  logS: -4.40385  SlogP: 5.0966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260157  Sterimol/B1: 4.31985  Sterimol/B2: 5.61293  Sterimol/B3: 5.85543
  Sterimol/B4: 7.37123  Sterimol/L: 15.9008 
 
 Surface and Volume Properties
  Accessible surface: 680.799  Positive charged surface: 463.347  Negative charged surface: 217.452  Volume: 404
  Hydrophobic surface: 631.019  Hydrophilic surface: 49.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs01725933
FDA-ZINC03812918