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CHEMDIV-ZINC01778681

 MMsINC code: MMs00868123
Type: Neutral
Formula: C21H32N2O
SMILES:   Oc1c2c(nc(C)c1CN(CCCC)CCCC)c(C)c(cc2)C
InChI:   InChI=1/C21H32N2O/c1-6-8-12-23(13-9-7-2)14-19-17(5)22-20-16(4)15(3)10-11-18(20)21(19)24/h10-11H,6-9,12-14H2,1-5H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.5 g/mol  logS: -4.5191  SlogP: 5.53426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111029  Sterimol/B1: 2.34925  Sterimol/B2: 2.54068  Sterimol/B3: 5.95069
  Sterimol/B4: 9.99339  Sterimol/L: 16.7034 
 
 Surface and Volume Properties
  Accessible surface: 643.295  Positive charged surface: 460.653  Negative charged surface: 177.127  Volume: 362
  Hydrophobic surface: 555.409  Hydrophilic surface: 87.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00868124
CHEMDIV-ZINC01778681