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PUBCHEM-ZINC02016516

 MMsINC code: MMs02852563
Type: Neutral
Formula: C19H23N3
SMILES:   n1c2c(n(CCCN(C)C)c1Cc1ccccc1)cccc2
InChI:   InChI=1/C19H23N3/c1-21(2)13-8-14-22-18-12-7-6-11-17(18)20-19(22)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.414 g/mol  logS: -3.433  SlogP: 3.84517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10474  Sterimol/B1: 3.01826  Sterimol/B2: 3.66614  Sterimol/B3: 3.80682
  Sterimol/B4: 9.56079  Sterimol/L: 14.6525 
 
 Surface and Volume Properties
  Accessible surface: 578.905  Positive charged surface: 404.11  Negative charged surface: 174.795  Volume: 317.625
  Hydrophobic surface: 555.859  Hydrophilic surface: 23.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02852564
PUBCHEM-ZINC02016516