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IFLAB-ZINC04583248

 MMsINC code: MMs02061161
Type: Neutral
Formula: C21H27N5O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1CCN(CC1)c1nnc(N2CCCCC2)cc1
InChI:   InChI=1/C21H27N5O2/c1-28-18-7-5-6-17(16-18)21(27)26-14-12-25(13-15-26)20-9-8-19(22-23-20)24-10-3-2-4-11-24/h5-9,16H,2-4,10-15H2,1H3

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Potential Energy
Epot(MMFF94)=194.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -3.38475  SlogP: 2.4379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512879  Sterimol/B1: 2.14761  Sterimol/B2: 2.94001  Sterimol/B3: 5.24743
  Sterimol/B4: 7.96813  Sterimol/L: 19.9762 
 
 Surface and Volume Properties
  Accessible surface: 668.383  Positive charged surface: 498.997  Negative charged surface: 169.386  Volume: 372.5
  Hydrophobic surface: 565.337  Hydrophilic surface: 103.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.