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ASINEX-ZINC04986872

 MMsINC code: MMs00423516
Type: Neutral
Formula: C24H30N4O3
SMILES:   OC1CC(N(C1)C(=O)Nc1ccccc1)C(=O)NC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C24H30N4O3/c29-21-15-22(28(17-21)24(31)26-19-9-5-2-6-10-19)23(30)25-20-11-13-27(14-12-20)16-18-7-3-1-4-8-18/h1-10,20-22,29H,11-17H2,(H,25,30)(H,26,31)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -3.86101  SlogP: 2.7009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803375  Sterimol/B1: 3.26226  Sterimol/B2: 5.60578  Sterimol/B3: 5.88651
  Sterimol/B4: 6.45237  Sterimol/L: 19.5008 
 
 Surface and Volume Properties
  Accessible surface: 736.945  Positive charged surface: 502.296  Negative charged surface: 234.649  Volume: 418.125
  Hydrophobic surface: 624.591  Hydrophilic surface: 112.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00423517
ASINEX-ZINC04986872