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ENAMINE-ZINC03216453

 MMsINC code: MMs01310359
Type: Neutral
Formula: C24H38N2O2
SMILES:   O1CCN(CC1)C(C(NC(=O)C1CCC(CC1)C(C)(C)C)C)c1ccccc1
InChI:   InChI=1/C24H38N2O2/c1-18(25-23(27)20-10-12-21(13-11-20)24(2,3)4)22(19-8-6-5-7-9-19)26-14-16-28-17-15-26/h5-9,18,20-22H,10-17H2,1-4H3,(H,25,27)/t18-,20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.58 g/mol  logS: -5.96299  SlogP: 4.5126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758587  Sterimol/B1: 2.25391  Sterimol/B2: 2.93322  Sterimol/B3: 4.92183
  Sterimol/B4: 8.47593  Sterimol/L: 18.7497 
 
 Surface and Volume Properties
  Accessible surface: 663.322  Positive charged surface: 486.75  Negative charged surface: 176.572  Volume: 409.875
  Hydrophobic surface: 552.501  Hydrophilic surface: 110.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01310360
ENAMINE-ZINC03216453