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CHEMDIV-ZINC04583347

 MMsINC code: MMs00938427
Type: Neutral
Formula: C20H25N5O3
SMILES:   O1CCN(CC1)c1nnc(N2CCN(CC2)C(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H25N5O3/c1-27-17-4-2-16(3-5-17)20(26)25-10-8-23(9-11-25)18-6-7-19(22-21-18)24-12-14-28-15-13-24/h2-7H,8-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.452 g/mol  logS: -2.92208  SlogP: 1.2842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546049  Sterimol/B1: 2.16825  Sterimol/B2: 4.01702  Sterimol/B3: 4.01952
  Sterimol/B4: 7.85651  Sterimol/L: 19.7885 
 
 Surface and Volume Properties
  Accessible surface: 658.198  Positive charged surface: 499.928  Negative charged surface: 158.27  Volume: 365.375
  Hydrophobic surface: 542.415  Hydrophilic surface: 115.783
 
 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.