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CHEMDIV-ZINC03958323

 MMsINC code: MMs00921740
Type: Neutral
Formula: C21H27N3O3
SMILES:   O1CCN(CC1)CCCNC(=O)C(n1cccc1C(=O)c1ccccc1)C
InChI:   InChI=1/C21H27N3O3/c1-17(21(26)22-10-6-11-23-13-15-27-16-14-23)24-12-5-9-19(24)20(25)18-7-3-2-4-8-18/h2-5,7-9,12,17H,6,10-11,13-16H2,1H3,(H,22,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -2.83876  SlogP: 2.2141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04364  Sterimol/B1: 2.16795  Sterimol/B2: 3.07703  Sterimol/B3: 5.15453
  Sterimol/B4: 7.48172  Sterimol/L: 20.8308 
 
 Surface and Volume Properties
  Accessible surface: 677.867  Positive charged surface: 473.662  Negative charged surface: 204.205  Volume: 370
  Hydrophobic surface: 572.107  Hydrophilic surface: 105.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00921741
CHEMDIV-ZINC03958323