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PUBCHEM-ZINC00477195

 MMsINC code: MMs02688506
Type: Neutral
Formula: C22H25N3O
SMILES:   O=C(NC(C(C)(C)C)C)c1cc(nc2c1cc(cc2)C)-c1cccnc1
InChI:   InChI=1/C22H25N3O/c1-14-8-9-19-17(11-14)18(21(26)24-15(2)22(3,4)5)12-20(25-19)16-7-6-10-23-13-16/h6-13,15H,1-5H3,(H,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -4.99024  SlogP: 4.76962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613234  Sterimol/B1: 1.969  Sterimol/B2: 3.77146  Sterimol/B3: 3.83985
  Sterimol/B4: 13.1086  Sterimol/L: 14.3673 
 
 Surface and Volume Properties
  Accessible surface: 627.532  Positive charged surface: 390.672  Negative charged surface: 225.957  Volume: 357.125
  Hydrophobic surface: 502.173  Hydrophilic surface: 125.359
 
 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: no related molecules available.