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ASINEX-ZINC00856140

 MMsINC code: MMs00195094
Type: Neutral
Formula: C27H24N4O2
SMILES:   O1C2=C(C(C(C#N)=C1N)c1cn(nc1-c1ccccc1)-c1ccccc1)C(=O)CC(C2)(
C)C
InChI:   InChI=1/C27H24N4O2/c1-27(2)13-21(32)24-22(14-27)33-26(29)19(15-28)23(24)20-16-31(18-11-7-4-8-12-18)30-25(20)17-9-5-3-6-10-17/h3-12,16,23H,13-14,29H2,1-2H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=106.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.515 g/mol  logS: -7.09632  SlogP: 4.99018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.415307  Sterimol/B1: 2.55522  Sterimol/B2: 6.0496  Sterimol/B3: 8.24238
  Sterimol/B4: 8.99233  Sterimol/L: 14.1039 
 
 Surface and Volume Properties
  Accessible surface: 691.126  Positive charged surface: 392.893  Negative charged surface: 298.233  Volume: 421.75
  Hydrophobic surface: 512.608  Hydrophilic surface: 178.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.