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PUBCHEM-ZINC05553663

 MMsINC code: MMs03305361
Type: Neutral
Formula: C19H21N3O
SMILES:   O=C(NCCN(C)C)c1c2nc3c(cc(cc3)C)cc2ccc1
InChI:   InChI=1/C19H21N3O/c1-13-7-8-17-15(11-13)12-14-5-4-6-16(18(14)21-17)19(23)20-9-10-22(2)3/h4-8,11-12H,9-10H2,1-3H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.33804  SlogP: 2.98782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141939  Sterimol/B1: 2.95525  Sterimol/B2: 3.13538  Sterimol/B3: 3.25744
  Sterimol/B4: 7.75265  Sterimol/L: 18.6835 
 
 Surface and Volume Properties
  Accessible surface: 590.822  Positive charged surface: 409.667  Negative charged surface: 170.252  Volume: 314.75
  Hydrophobic surface: 530.158  Hydrophilic surface: 60.664
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03305362
PUBCHEM-ZINC05553663