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CHEMDIV-ZINC06872366

 MMsINC code: MMs01050098
Type: Ionized
Formula: C19H28N3O3+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C(N1Cc2c(cccc2)C1=O)C(C)C
InChI:   InChI=1/C19H27N3O3/c1-14(2)17(18(23)20-7-8-21-9-11-25-12-10-21)22-13-15-5-3-4-6-16(15)19(22)24/h3-6,14,17H,7-13H2,1-2H3,(H,20,23)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -2.61572  SlogP: -0.0353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734669  Sterimol/B1: 2.34418  Sterimol/B2: 3.86966  Sterimol/B3: 4.04639
  Sterimol/B4: 9.59707  Sterimol/L: 16.1546 
 
 Surface and Volume Properties
  Accessible surface: 622.265  Positive charged surface: 461.842  Negative charged surface: 160.423  Volume: 351.375
  Hydrophobic surface: 499.38  Hydrophilic surface: 122.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01050097
CHEMDIV-ZINC06872366