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CHEMBRIDGE-ZINC03879799

 MMsINC code: MMs00756240
Type: Neutral
Formula: C20H25N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CCN(CC2)Cc2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C20H25N3O2/c1-16(2)18-5-3-17(4-6-18)15-21-11-13-22(14-12-21)19-7-9-20(10-8-19)23(24)25/h3-10,16H,11-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -5.42151  SlogP: 4.3068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685317  Sterimol/B1: 3.2183  Sterimol/B2: 4.15373  Sterimol/B3: 4.17126
  Sterimol/B4: 5.25732  Sterimol/L: 19.1861 
 
 Surface and Volume Properties
  Accessible surface: 616.283  Positive charged surface: 385.679  Negative charged surface: 230.604  Volume: 341.875
  Hydrophobic surface: 474.279  Hydrophilic surface: 142.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00756241
CHEMBRIDGE-ZINC03879799