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PUBCHEM-ZINC01842330

 MMsINC code: MMs02822165
Type: Neutral
Formula: C22H25N3O2
SMILES:   O(CC(O)CNC(Cc1c2c([nH]c1)cccc2)(C)C)c1ccccc1C#N
InChI:   InChI=1/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -4.12428  SlogP: 3.39015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610205  Sterimol/B1: 3.82822  Sterimol/B2: 4.17761  Sterimol/B3: 4.87398
  Sterimol/B4: 5.24944  Sterimol/L: 19.8417 
 
 Surface and Volume Properties
  Accessible surface: 656.819  Positive charged surface: 402.956  Negative charged surface: 251.108  Volume: 365.75
  Hydrophobic surface: 456.916  Hydrophilic surface: 199.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02822166
PUBCHEM-ZINC01842330