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COMGENEX-ZINC06676242

 MMsINC code: MMs01178618
Type: Neutral
Formula: C20H23N3O
SMILES:   O=C(N(Cc1n(c2c(c1)cccc2)C)c1ccccc1)CN(C)C
InChI:   InChI=1/C20H23N3O/c1-21(2)15-20(24)23(17-10-5-4-6-11-17)14-18-13-16-9-7-8-12-19(16)22(18)3/h4-13H,14-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -3.4836  SlogP: 3.8987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162393  Sterimol/B1: 3.66736  Sterimol/B2: 4.1907  Sterimol/B3: 4.48686
  Sterimol/B4: 7.97225  Sterimol/L: 14.3399 
 
 Surface and Volume Properties
  Accessible surface: 579.66  Positive charged surface: 410.979  Negative charged surface: 163.311  Volume: 335.625
  Hydrophobic surface: 545.427  Hydrophilic surface: 34.233
 
 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


MMs01178619
COMGENEX-ZINC06676242