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PUBCHEM-ZINC06381844

 MMsINC code: MMs03696346
Type: Neutral
Formula: C25H37N3O2
SMILES:   O1CCN(CC1)CCC(CNC(=O)CN(CC)CC)(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H37N3O2/c1-4-27(5-2)19-24(29)26-20-25(3,13-14-28-15-17-30-18-16-28)23-12-8-10-21-9-6-7-11-22(21)23/h6-12H,4-5,13-20H2,1-3H3,(H,26,29)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.59 g/mol  logS: -4.49014  SlogP: 3.2778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113498  Sterimol/B1: 4.5146  Sterimol/B2: 5.27829  Sterimol/B3: 5.41262
  Sterimol/B4: 6.69726  Sterimol/L: 18.2981 
 
 Surface and Volume Properties
  Accessible surface: 735.149  Positive charged surface: 537.701  Negative charged surface: 192.069  Volume: 431.5
  Hydrophobic surface: 632.405  Hydrophilic surface: 102.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03696347
PUBCHEM-ZINC06381844