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CHEMDIV-ZINC04659355

 MMsINC code: MMs00939850
Type: Neutral
Formula: C23H30N6O
SMILES:   O=C(N(CC)CC)C1CCCN(C1)c1ncnc2n(ncc12)-c1ccc(cc1C)C
InChI:   InChI=1/C23H30N6O/c1-5-27(6-2)23(30)18-8-7-11-28(14-18)21-19-13-26-29(22(19)25-15-24-21)20-10-9-16(3)12-17(20)4/h9-10,12-13,15,18H,5-8,11,14H2,1-4H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -4.95575  SlogP: 3.51714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043488  Sterimol/B1: 2.32791  Sterimol/B2: 3.90636  Sterimol/B3: 5.58721
  Sterimol/B4: 6.14168  Sterimol/L: 21.2279 
 
 Surface and Volume Properties
  Accessible surface: 710.009  Positive charged surface: 504.544  Negative charged surface: 201.198  Volume: 408.25
  Hydrophobic surface: 577.522  Hydrophilic surface: 132.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.