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CHEMDIV-ZINC06794314

 MMsINC code: MMs01024737
Type: Neutral
Formula: C20H24N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(C(=O)NC2CCCCC2)C)C(=C1)C
InChI:   InChI=1/C20H24N4O2/c1-13-12-18(25)22-19-16-10-6-7-11-17(16)24(23(13)19)14(2)20(26)21-15-8-4-3-5-9-15/h6-7,10-12,14-15H,3-5,8-9H2,1-2H3,(H,21,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -4.55682  SlogP: 2.7516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149736  Sterimol/B1: 2.6634  Sterimol/B2: 3.8849  Sterimol/B3: 5.08895
  Sterimol/B4: 9.11958  Sterimol/L: 15.2278 
 
 Surface and Volume Properties
  Accessible surface: 598.053  Positive charged surface: 380.343  Negative charged surface: 217.71  Volume: 344.875
  Hydrophobic surface: 480.425  Hydrophilic surface: 117.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.