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CHEMDIV-ZINC05058798

 MMsINC code: MMs00985977
Type: Ionized
Formula: C25H37N3O3+2
SMILES:   O1C2(CCC(CC2)C)C(C(=O)Nc2ccc(cc2)C[NH+]2CC[NH+](CC2)CC)=C(C)
C1=O
InChI:   InChI=1/C25H35N3O3/c1-4-27-13-15-28(16-14-27)17-20-5-7-21(8-6-20)26-23(29)22-19(3)24(30)31-25(22)11-9-18(2)10-12-25/h5-8,18H,4,9-17H2,1-3H3,(H,26,29)/p+2/t18-,25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.589 g/mol  logS: -4.85931  SlogP: 1.017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714268  Sterimol/B1: 2.21992  Sterimol/B2: 4.97741  Sterimol/B3: 6.63266
  Sterimol/B4: 6.89882  Sterimol/L: 19.7412 
 
 Surface and Volume Properties
  Accessible surface: 740.603  Positive charged surface: 559.626  Negative charged surface: 180.977  Volume: 443.625
  Hydrophobic surface: 582.414  Hydrophilic surface: 158.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs00985976
CHEMDIV-ZINC05058798