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CHEMDIV-ZINC06737673

 MMsINC code: MMs01005918
Type: Neutral
Formula: C20H22N4O2
SMILES:   O1CCCC1CNC(=O)CCc1nc2cccnc2n1-c1ccccc1
InChI:   InChI=1/C20H22N4O2/c25-19(22-14-16-8-5-13-26-16)11-10-18-23-17-9-4-12-21-20(17)24(18)15-6-2-1-3-7-15/h1-4,6-7,9,12,16H,5,8,10-11,13-14H2,(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -4.11773  SlogP: 2.64827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519294  Sterimol/B1: 2.54049  Sterimol/B2: 3.15873  Sterimol/B3: 4.37385
  Sterimol/B4: 9.65055  Sterimol/L: 18.1754 
 
 Surface and Volume Properties
  Accessible surface: 643.946  Positive charged surface: 451.391  Negative charged surface: 192.555  Volume: 341.625
  Hydrophobic surface: 556.906  Hydrophilic surface: 87.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.