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COMGENEX-ZINC04571718

 MMsINC code: MMs01147291
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCOC)CC)c1ccccc1
InChI:   InChI=1/C20H23N3O2/c1-3-17(21-13-14-25-2)19-22-18-12-8-7-11-16(18)20(24)23(19)15-9-5-4-6-10-15/h4-12,17,21H,3,13-14H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -4.34788  SlogP: 3.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27111  Sterimol/B1: 2.48497  Sterimol/B2: 2.95421  Sterimol/B3: 6.97703
  Sterimol/B4: 9.66809  Sterimol/L: 13.9404 
 
 Surface and Volume Properties
  Accessible surface: 608.279  Positive charged surface: 417.242  Negative charged surface: 191.037  Volume: 340.875
  Hydrophobic surface: 545.033  Hydrophilic surface: 63.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01147292
COMGENEX-ZINC04571718