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CHEMDIV-ZINC02242433

 MMsINC code: MMs00872379
Type: Neutral
Formula: C20H29N7O
SMILES:   O1CCN(CC1)CCN1CNC(=NC1)Nc1nc(c2cc(ccc2n1)CC)C
InChI:   InChI=1/C20H29N7O/c1-3-16-4-5-18-17(12-16)15(2)23-20(24-18)25-19-21-13-27(14-22-19)7-6-26-8-10-28-11-9-26/h4-5,12H,3,6-11,13-14H2,1-2H3,(H2,21,22,23,24,25)

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Potential Energy
Epot(MMFF94)=32.1826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.5 g/mol  logS: -3.82387  SlogP: 1.42089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354549  Sterimol/B1: 2.20256  Sterimol/B2: 2.68861  Sterimol/B3: 4.9038
  Sterimol/B4: 8.84982  Sterimol/L: 18.688 
 
 Surface and Volume Properties
  Accessible surface: 691.194  Positive charged surface: 547.649  Negative charged surface: 137.057  Volume: 380.625
  Hydrophobic surface: 536.836  Hydrophilic surface: 154.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00872380
CHEMDIV-ZINC02242433