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PUBCHEM-ZINC02867667

 MMsINC code: MMs02947167
Type: Ionized
Formula: C25H30N3O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)c1cc(nc2c1cccc2C)-c1ccc(cc1C)C
InChI:   InChI=1/C25H29N3O2/c1-17-7-8-20(19(3)15-17)23-16-22(21-6-4-5-18(2)24(21)27-23)25(29)26-9-10-28-11-13-30-14-12-28/h4-8,15-16H,9-14H2,1-3H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.78802  SlogP: 2.47196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626036  Sterimol/B1: 2.36563  Sterimol/B2: 3.52512  Sterimol/B3: 5.10135
  Sterimol/B4: 11.9471  Sterimol/L: 17.6208 
 
 Surface and Volume Properties
  Accessible surface: 737.597  Positive charged surface: 523.035  Negative charged surface: 207.226  Volume: 417.75
  Hydrophobic surface: 656.514  Hydrophilic surface: 81.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02947166
PUBCHEM-ZINC02867667