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CHEMDIV-ZINC05182672

 MMsINC code: MMs00994233
Type: Ionized
Formula: C25H31N2O4+
SMILES:   o1c2c(c(C(=O)Nc3c(cccc3CC)CC)c1C)c(C[NH+]1CCOCC1)c(O)cc2
InChI:   InChI=1/C25H30N2O4/c1-4-17-7-6-8-18(5-2)24(17)26-25(29)22-16(3)31-21-10-9-20(28)19(23(21)22)15-27-11-13-30-14-12-27/h6-10,28H,4-5,11-15H2,1-3H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -6.24156  SlogP: 3.50536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233738  Sterimol/B1: 2.98296  Sterimol/B2: 3.22945  Sterimol/B3: 6.34712
  Sterimol/B4: 8.95713  Sterimol/L: 14.555 
 
 Surface and Volume Properties
  Accessible surface: 673.717  Positive charged surface: 470.416  Negative charged surface: 200.712  Volume: 423.375
  Hydrophobic surface: 556.021  Hydrophilic surface: 117.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00994232
CHEMDIV-ZINC05182672