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PUBCHEM-ZINC03604908

 MMsINC code: MMs03020152
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.883 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: 0.05179  Sterimol/B1: 3.39309  Sterimol/B2: 3.80512  Sterimol/B3: 4.03513
  Sterimol/B4: 7.42994  Sterimol/L: 19.0433 
 
 Surface and Volume Properties
  Accessible surface: 646.661  Positive charged surface: 459.224  Negative charged surface: 187.437  Volume: 381.875
  Hydrophobic surface: 592.335  Hydrophilic surface: 54.326
 
 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


MMs03020153
PUBCHEM-ZINC03604908