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IFLAB-ZINC04583195

 MMsINC code: MMs02061108
Type: Neutral
Formula: C20H25N5O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1CCN(CC1)c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C20H25N5O2/c1-27-17-6-4-5-16(15-17)20(26)25-13-11-24(12-14-25)19-8-7-18(21-22-19)23-9-2-3-10-23/h4-8,15H,2-3,9-14H2,1H3

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Potential Energy
Epot(MMFF94)=208.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.453 g/mol  logS: -3.18298  SlogP: 2.0478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420887  Sterimol/B1: 2.3658  Sterimol/B2: 3.8005  Sterimol/B3: 4.31145
  Sterimol/B4: 7.64941  Sterimol/L: 19.3726 
 
 Surface and Volume Properties
  Accessible surface: 651.157  Positive charged surface: 484.245  Negative charged surface: 166.912  Volume: 356.625
  Hydrophobic surface: 538.836  Hydrophilic surface: 112.321
 
 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.