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CHEMDIV-ZINC06781474

 MMsINC code: MMs01021816
Type: Neutral
Formula: C22H28N4O4
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCCc1ccccc1OC)c1cccnc1
InChI:   InChI=1/C22H28N4O4/c1-29-20-7-3-2-5-17(20)8-10-24-21(27)22(28)25-16-19(18-6-4-9-23-15-18)26-11-13-30-14-12-26/h2-7,9,15,19H,8,10-14,16H2,1H3,(H,24,27)(H,25,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -2.51456  SlogP: 1.03407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595225  Sterimol/B1: 2.72599  Sterimol/B2: 2.79748  Sterimol/B3: 5.76138
  Sterimol/B4: 6.50394  Sterimol/L: 20.8541 
 
 Surface and Volume Properties
  Accessible surface: 721.978  Positive charged surface: 540.258  Negative charged surface: 181.72  Volume: 398
  Hydrophobic surface: 592.407  Hydrophilic surface: 129.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01021817
CHEMDIV-ZINC06781474