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ANALYTICONDISCOVERY-ZINC05434051

 MMsINC code: MMs00037948
Type: Neutral
Formula: C24H21N5O4
SMILES:   O1C2C(OCC2OC(=O)Nc2cc(ccc2)C#N)C(Nc2nc(ccn2)-c2ccccc2)C1
InChI:   InChI=1/C24H21N5O4/c25-12-15-5-4-8-17(11-15)27-24(30)33-20-14-32-21-19(13-31-22(20)21)29-23-26-10-9-18(28-23)16-6-2-1-3-7-16/h1-11,19-22H,13-14H2,(H,27,30)(H,26,28,29)/t19-,20+,21+,22+/m0/s1

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Potential Energy
Epot(MMFF94)=97.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.463 g/mol  logS: -6.08826  SlogP: 3.21068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165532  Sterimol/B1: 2.9725  Sterimol/B2: 4.07093  Sterimol/B3: 4.46194
  Sterimol/B4: 6.79609  Sterimol/L: 24.1308 
 
 Surface and Volume Properties
  Accessible surface: 748.688  Positive charged surface: 482.66  Negative charged surface: 260.277  Volume: 409.125
  Hydrophobic surface: 545.793  Hydrophilic surface: 202.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.