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BACHEM-ZINC04899788

 MMsINC code: MMs00485328
Type: Neutral
Formula: C24H25N3O2
SMILES:   O=C(Nc1cc2c(cc1)cccc2)C1N(CCC1)C(=O)C(N)Cc1ccccc1
InChI:   InChI=1/C24H25N3O2/c25-21(15-17-7-2-1-3-8-17)24(29)27-14-6-11-22(27)23(28)26-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,25H2,(H,26,28)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -5.60454  SlogP: 3.33927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904709  Sterimol/B1: 3.239  Sterimol/B2: 3.45466  Sterimol/B3: 4.96211
  Sterimol/B4: 8.25414  Sterimol/L: 18.3314 
 
 Surface and Volume Properties
  Accessible surface: 672.672  Positive charged surface: 413.814  Negative charged surface: 248.421  Volume: 386.75
  Hydrophobic surface: 578.143  Hydrophilic surface: 94.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00485329
BACHEM-ZINC04899788