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CHEMBRIDGE-ZINC04725582

 MMsINC code: MMs00780839
Type: Neutral
Formula: C23H30N2O2
SMILES:   O(CC)c1ccccc1CN1CCC(CC1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C23H30N2O2/c1-3-27-22-12-8-7-11-21(22)17-25-15-13-20(14-16-25)23(26)24-18(2)19-9-5-4-6-10-19/h4-12,18,20H,3,13-17H2,1-2H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -4.21046  SlogP: 4.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947078  Sterimol/B1: 2.55291  Sterimol/B2: 2.79764  Sterimol/B3: 5.61193
  Sterimol/B4: 8.34881  Sterimol/L: 17.8859 
 
 Surface and Volume Properties
  Accessible surface: 672.959  Positive charged surface: 449.3  Negative charged surface: 223.659  Volume: 385.25
  Hydrophobic surface: 596.077  Hydrophilic surface: 76.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00780840
CHEMBRIDGE-ZINC04725582