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ASINEX-ZINC00708213

 MMsINC code: MMs00150620
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2C(N=C(C)C(C#N)C2c2ccc(N(C)C)cc2)=C1
InChI:   InChI=1/C26H27N3O2/c1-16-22(15-27)25(18-5-9-20(10-6-18)29(2)3)26-23(28-16)13-19(14-24(26)30)17-7-11-21(31-4)12-8-17/h5-13,19,22,25-26H,14H2,1-4H3/t19-,22+,25-,26+/m1/s1

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Potential Energy
Epot(MMFF94)=117.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -4.38232  SlogP: 4.71578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921599  Sterimol/B1: 2.03491  Sterimol/B2: 4.21406  Sterimol/B3: 4.76456
  Sterimol/B4: 9.9807  Sterimol/L: 19.7965 
 
 Surface and Volume Properties
  Accessible surface: 706.621  Positive charged surface: 492.156  Negative charged surface: 214.465  Volume: 416.375
  Hydrophobic surface: 594.7  Hydrophilic surface: 111.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00150622
ASINEX-ZINC00708213


MMs00150625
ASINEX-ZINC00708213


MMs00150623
ASINEX-ZINC00708213


MMs00150621
ASINEX-ZINC00708213


MMs00150624
ASINEX-ZINC00708213