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IBS-ZINC05210445

 MMsINC code: MMs01931652
Type: Neutral
Formula: C21H18N4O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(C(C#N)C#N)c1c([nH]nc1O)C
InChI:   InChI=1/C21H18N4O2/c1-14-19(21(26)25-24-14)20(17(11-22)12-23)16-8-5-9-18(10-16)27-13-15-6-3-2-4-7-15/h2-10,17,20H,13H2,1H3,(H2,24,25,26)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=83.5315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -4.09061  SlogP: 4.06439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116416  Sterimol/B1: 2.43478  Sterimol/B2: 4.44235  Sterimol/B3: 4.71842
  Sterimol/B4: 7.80661  Sterimol/L: 16.9003 
 
 Surface and Volume Properties
  Accessible surface: 622.442  Positive charged surface: 330.276  Negative charged surface: 292.166  Volume: 345.625
  Hydrophobic surface: 382.431  Hydrophilic surface: 240.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01931653
IBS-ZINC05210445