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PUBCHEM-ZINC03703301

 MMsINC code: MMs03049850
Type: Neutral
Formula: C19H19N3O2
SMILES:   O(C)c1cc2c(cc1OC)CCNC2c1nc2c(nc1)cccc2
InChI:   InChI=1/C19H19N3O2/c1-23-17-9-12-7-8-20-19(13(12)10-18(17)24-2)16-11-21-14-5-3-4-6-15(14)22-16/h3-6,9-11,19-20H,7-8H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -2.63003  SlogP: 2.97757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184199  Sterimol/B1: 3.46422  Sterimol/B2: 3.9022  Sterimol/B3: 5.36579
  Sterimol/B4: 7.72666  Sterimol/L: 15.006 
 
 Surface and Volume Properties
  Accessible surface: 567.816  Positive charged surface: 427.277  Negative charged surface: 140.54  Volume: 309.75
  Hydrophobic surface: 502.881  Hydrophilic surface: 64.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03049851
PUBCHEM-ZINC03703301