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AURORAFEINCHEMIE-ZINC03301275

 MMsINC code: MMs00455899
Type: Neutral
Formula: C23H30N4O3
SMILES:   O=C(NC(C(C)C)C(=O)NNC(=O)c1ccc(N(CC)CC)cc1)c1ccccc1
InChI:   InChI=1/C23H30N4O3/c1-5-27(6-2)19-14-12-18(13-15-19)22(29)25-26-23(30)20(16(3)4)24-21(28)17-10-8-7-9-11-17/h7-16,20H,5-6H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -5.06855  SlogP: 2.7484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455269  Sterimol/B1: 2.06263  Sterimol/B2: 4.25279  Sterimol/B3: 6.34588
  Sterimol/B4: 6.77099  Sterimol/L: 21.5639 
 
 Surface and Volume Properties
  Accessible surface: 734.92  Positive charged surface: 448.32  Negative charged surface: 286.6  Volume: 409.875
  Hydrophobic surface: 530.294  Hydrophilic surface: 204.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.