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CHEMDIV-ZINC06808355

 MMsINC code: MMs01035863
Type: Neutral
Formula: C22H28N4O3
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)C(=O)NC1CCCCC1C)cc3)CCCCC2
InChI:   InChI=1/C22H28N4O3/c1-14-7-4-5-8-17(14)25-21(28)20(27)23-15-10-11-18-16(13-15)22(29)26-12-6-2-3-9-19(26)24-18/h10-11,13-14,17H,2-9,12H2,1H3,(H,23,27)(H,25,28)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -4.7691  SlogP: 3.3798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420135  Sterimol/B1: 2.48705  Sterimol/B2: 2.52453  Sterimol/B3: 5.7361
  Sterimol/B4: 7.749  Sterimol/L: 19.0933 
 
 Surface and Volume Properties
  Accessible surface: 667.873  Positive charged surface: 470.564  Negative charged surface: 197.309  Volume: 381.25
  Hydrophobic surface: 529.302  Hydrophilic surface: 138.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.