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MAYBRIDGE-ZINC00007027

 MMsINC code: MMs02126499
Type: Neutral
Formula: C20H21N3O
SMILES:   O=C/1Nc2c(cccc2)\C\1=C/c1ccccc1N1CCN(CC1)C
InChI:   InChI=1/C20H21N3O/c1-22-10-12-23(13-11-22)19-9-5-2-6-15(19)14-17-16-7-3-4-8-18(16)21-20(17)24/h2-9,14H,10-13H2,1H3,(H,21,24)/b17-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -3.96682  SlogP: 2.9311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131521  Sterimol/B1: 3.09523  Sterimol/B2: 3.35111  Sterimol/B3: 4.87413
  Sterimol/B4: 7.59334  Sterimol/L: 15.2475 
 
 Surface and Volume Properties
  Accessible surface: 562.024  Positive charged surface: 403.001  Negative charged surface: 159.024  Volume: 321
  Hydrophobic surface: 468.508  Hydrophilic surface: 93.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02126500
MAYBRIDGE-ZINC00007027