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PUBCHEM-ZINC03688141

 MMsINC code: MMs03042522
Type: Neutral
Formula: C21H23N3O2
SMILES:   O(C)c1c(cccc1OC)-c1[nH]c2c(cc(cc2)C#N)c1CCCCN
InChI:   InChI=1/C21H23N3O2/c1-25-19-8-5-7-16(21(19)26-2)20-15(6-3-4-11-22)17-12-14(13-23)9-10-18(17)24-20/h5,7-10,12,24H,3-4,6,11,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.65158  SlogP: 4.00515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142571  Sterimol/B1: 3.88303  Sterimol/B2: 4.31356  Sterimol/B3: 5.42026
  Sterimol/B4: 8.16507  Sterimol/L: 16.9569 
 
 Surface and Volume Properties
  Accessible surface: 639.1  Positive charged surface: 458.567  Negative charged surface: 177.213  Volume: 354.875
  Hydrophobic surface: 458.438  Hydrophilic surface: 180.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03042523
PUBCHEM-ZINC03688141