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CHEMBLOCK-ZINC04087732

 MMsINC code: MMs00542142
Type: Ionized
Formula: C20H21N2O2-
SMILES:   O=C([O-])c1cn(nc1C12CC3CC(C1)CC(C2)C3)-c1ccccc1
InChI:   InChI=1/C20H22N2O2/c23-19(24)17-12-22(16-4-2-1-3-5-16)21-18(17)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,12-15H,6-11H2,(H,23,24)/p-1/t13-,14+,15-,20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.4 g/mol  logS: -5.47254  SlogP: 2.7036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833626  Sterimol/B1: 3.31822  Sterimol/B2: 3.81838  Sterimol/B3: 3.84884
  Sterimol/B4: 7.4634  Sterimol/L: 15.2513 
 
 Surface and Volume Properties
  Accessible surface: 536.205  Positive charged surface: 328.346  Negative charged surface: 207.859  Volume: 313.125
  Hydrophobic surface: 444.145  Hydrophilic surface: 92.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00542141
CHEMBLOCK-ZINC04087732