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CHEMDIV-ZINC00536748

 MMsINC code: MMs00854975
Type: Neutral
Formula: C21H17N3O
SMILES:   O(C)c1cc(ccc1)C1n2c(nc3c2cccc3)-c2c(N1)cccc2
InChI:   InChI=1/C21H17N3O/c1-25-15-8-6-7-14(13-15)20-22-17-10-3-2-9-16(17)21-23-18-11-4-5-12-19(18)24(20)21/h2-13,20,22H,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.387 g/mol  logS: -6.02856  SlogP: 4.7798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152246  Sterimol/B1: 2.72899  Sterimol/B2: 3.87007  Sterimol/B3: 4.51809
  Sterimol/B4: 8.93625  Sterimol/L: 14.4737 
 
 Surface and Volume Properties
  Accessible surface: 559.311  Positive charged surface: 348.408  Negative charged surface: 210.904  Volume: 317.5
  Hydrophobic surface: 503.203  Hydrophilic surface: 56.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.