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CHEMDIV-ZINC06769258

 MMsINC code: MMs01018457
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C1N(c2c(cccc2)C(=NC1)c1ccccc1)C(CC)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C27H27N3O2/c1-3-19-12-8-10-16-22(19)29-27(32)23(4-2)30-24-17-11-9-15-21(24)26(28-18-25(30)31)20-13-6-5-7-14-20/h5-17,23H,3-4,18H2,1-2H3,(H,29,32)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -6.9985  SlogP: 4.85027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120362  Sterimol/B1: 2.58781  Sterimol/B2: 4.02973  Sterimol/B3: 6.01094
  Sterimol/B4: 7.08673  Sterimol/L: 18.5871 
 
 Surface and Volume Properties
  Accessible surface: 693.932  Positive charged surface: 414.808  Negative charged surface: 279.124  Volume: 425.125
  Hydrophobic surface: 616.976  Hydrophilic surface: 76.956
 
 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.