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CHEMSTAR-ZINC02212093

 MMsINC code: MMs01080539
Type: Neutral
Formula: C21H19N3O2
SMILES:   OC1(c2c(N(CCCC#N)C1=O)cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C21H19N3O2/c1-14-19(15-8-2-4-10-17(15)23-14)21(26)16-9-3-5-11-18(16)24(20(21)25)13-7-6-12-22/h2-5,8-11,23,26H,6-7,13H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -4.23309  SlogP: 3.6741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206133  Sterimol/B1: 2.45629  Sterimol/B2: 5.50127  Sterimol/B3: 6.29784
  Sterimol/B4: 6.48941  Sterimol/L: 14.7118 
 
 Surface and Volume Properties
  Accessible surface: 577.7  Positive charged surface: 347.889  Negative charged surface: 225.659  Volume: 332.625
  Hydrophobic surface: 413.267  Hydrophilic surface: 164.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.