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PUBCHEM-ZINC03604911

 MMsINC code: MMs03020154
Type: Neutral
Formula: C23H30N2O2
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)CN1CCCCC1)Cc1ccccc1
InChI:   InChI=1/C23H30N2O2/c1-2-27-21-13-11-20(12-14-21)22(17-19-9-5-3-6-10-19)24-23(26)18-25-15-7-4-8-16-25/h3,5-6,9-14,22H,2,4,7-8,15-18H2,1H3,(H,24,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -4.39001  SlogP: 4.06667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774401  Sterimol/B1: 3.13225  Sterimol/B2: 3.65072  Sterimol/B3: 4.27439
  Sterimol/B4: 7.79244  Sterimol/L: 18.7855 
 
 Surface and Volume Properties
  Accessible surface: 664.438  Positive charged surface: 481.707  Negative charged surface: 182.731  Volume: 385.875
  Hydrophobic surface: 621.087  Hydrophilic surface: 43.351
 
 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


MMs03020155
PUBCHEM-ZINC03604911