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CHEMDIV-ZINC06803529

 MMsINC code: MMs01030683
Type: Neutral
Formula: C22H28N4O4
SMILES:   O(C)c1cc(OC)ccc1CCNC(=O)CCc1nc2cccnc2n1CCOC
InChI:   InChI=1/C22H28N4O4/c1-28-14-13-26-20(25-18-5-4-11-24-22(18)26)8-9-21(27)23-12-10-16-6-7-17(29-2)15-19(16)30-3/h4-7,11,15H,8-10,12-14H2,1-3H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -3.67162  SlogP: 2.65274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360182  Sterimol/B1: 2.46845  Sterimol/B2: 2.55915  Sterimol/B3: 4.72402
  Sterimol/B4: 10.0205  Sterimol/L: 22.1586 
 
 Surface and Volume Properties
  Accessible surface: 757.113  Positive charged surface: 603.746  Negative charged surface: 153.368  Volume: 406.5
  Hydrophobic surface: 656.325  Hydrophilic surface: 100.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.