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PUBCHEM-ZINC06233453

 MMsINC code: MMs03627027
Type: Neutral
Formula: C24H31N3O2
SMILES:   O1CCCC1CNC(=O)C12CCC(c3nc4cc(C)c(cc4nc13)C)(C)C2(C)C
InChI:   InChI=1/C24H31N3O2/c1-14-11-17-18(12-15(14)2)27-20-19(26-17)23(5)8-9-24(20,22(23,3)4)21(28)25-13-16-7-6-10-29-16/h11-12,16H,6-10,13H2,1-5H3,(H,25,28)/t16-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.63429  SlogP: 3.87094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956597  Sterimol/B1: 3.08689  Sterimol/B2: 4.01608  Sterimol/B3: 4.11816
  Sterimol/B4: 10.624  Sterimol/L: 15.6493 
 
 Surface and Volume Properties
  Accessible surface: 669.931  Positive charged surface: 475.405  Negative charged surface: 194.527  Volume: 396.125
  Hydrophobic surface: 568.329  Hydrophilic surface: 101.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.