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IFLAB-ZINC04583348

 MMsINC code: MMs02061243
Type: Neutral
Formula: C21H27N5O3
SMILES:   O1CCN(CC1)c1nnc(N2CCN(CC2)C(=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C21H27N5O3/c1-2-29-18-5-3-17(4-6-18)21(27)26-11-9-24(10-12-26)19-7-8-20(23-22-19)25-13-15-28-16-14-25/h3-8H,2,9-16H2,1H3

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Potential Energy
Epot(MMFF94)=221.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -3.24929  SlogP: 1.6743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485431  Sterimol/B1: 2.12108  Sterimol/B2: 3.83213  Sterimol/B3: 4.12334
  Sterimol/B4: 8.39061  Sterimol/L: 21.1263 
 
 Surface and Volume Properties
  Accessible surface: 694.285  Positive charged surface: 519.488  Negative charged surface: 174.797  Volume: 382.5
  Hydrophobic surface: 556.995  Hydrophilic surface: 137.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.