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ASINEX-ZINC00205835

 MMsINC code: MMs00092107
Type: Neutral
Formula: C20H21N3O
SMILES:   O=C(NCCN(C)C)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C20H21N3O/c1-23(2)13-12-21-20(24)17-14-19(15-8-4-3-5-9-15)22-18-11-7-6-10-16(17)18/h3-11,14H,12-13H2,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -4.41262  SlogP: 3.1932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202783  Sterimol/B1: 2.47336  Sterimol/B2: 3.91024  Sterimol/B3: 5.48748
  Sterimol/B4: 8.49261  Sterimol/L: 16.0148 
 
 Surface and Volume Properties
  Accessible surface: 606.209  Positive charged surface: 401.241  Negative charged surface: 193.56  Volume: 325.125
  Hydrophobic surface: 547.939  Hydrophilic surface: 58.27
 
 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


MMs00092108
ASINEX-ZINC00205835