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CHEMBRIDGE-ZINC04866230

 MMsINC code: MMs00805280
Type: Neutral
Formula: C21H21N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1cc(ccc1)C(=O)N1CCC(CC1)C
InChI:   InChI=1/C21H21N3O2/c1-15-10-12-24(13-11-15)21(25)18-9-5-8-17(14-18)20-23-22-19(26-20)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -7.34708  SlogP: 4.2757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446069  Sterimol/B1: 2.24626  Sterimol/B2: 2.3173  Sterimol/B3: 5.06493
  Sterimol/B4: 8.30551  Sterimol/L: 18.6287 
 
 Surface and Volume Properties
  Accessible surface: 626.909  Positive charged surface: 380.75  Negative charged surface: 246.159  Volume: 340
  Hydrophobic surface: 511.462  Hydrophilic surface: 115.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.