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CHEMDIV-ZINC06720690

 MMsINC code: MMs01000023
Type: Ionized
Formula: C24H26N3O4-
SMILES:   O(C)c1ccc(N2CCN(CC2)C(=O)Cc2c3c(n(CC)c2C(=O)[O-])cccc3)cc1
InChI:   InChI=1/C24H27N3O4/c1-3-27-21-7-5-4-6-19(21)20(23(27)24(29)30)16-22(28)26-14-12-25(13-15-26)17-8-10-18(31-2)11-9-17/h4-11H,3,12-16H2,1-2H3,(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.489 g/mol  logS: -4.30135  SlogP: 2.19097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559381  Sterimol/B1: 2.41033  Sterimol/B2: 3.48638  Sterimol/B3: 3.89642
  Sterimol/B4: 8.33818  Sterimol/L: 20.8712 
 
 Surface and Volume Properties
  Accessible surface: 688.852  Positive charged surface: 473.875  Negative charged surface: 210.325  Volume: 409.75
  Hydrophobic surface: 572.792  Hydrophilic surface: 116.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01000022
CHEMDIV-ZINC06720690