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IBS-ZINC05207873

 MMsINC code: MMs01930760
Type: Neutral
Formula: C21H21N5O3
SMILES:   O=C1N(C(=O)C2C1CCCC2)C=1n2nc(nc2NC(=O)C=1)CCc1ccccc1
InChI:   InChI=1/C21H21N5O3/c27-17-12-18(25-19(28)14-8-4-5-9-15(14)20(25)29)26-21(23-17)22-16(24-26)11-10-13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11H2,(H,22,23,24,27)/t14-,15+

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Potential Energy
Epot(MMFF94)=66.3565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.431 g/mol  logS: -4.85212  SlogP: 1.98894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051074  Sterimol/B1: 3.27816  Sterimol/B2: 3.66156  Sterimol/B3: 4.2295
  Sterimol/B4: 9.13947  Sterimol/L: 16.6434 
 
 Surface and Volume Properties
  Accessible surface: 646.492  Positive charged surface: 404.35  Negative charged surface: 242.143  Volume: 356.375
  Hydrophobic surface: 465.772  Hydrophilic surface: 180.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.