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NCID-ZINC00607851

 MMsINC code: MMs02217506
Type: Ionized
Formula: C24H33N2O2+
SMILES:   O(C(CN1CC[NH+](CC1)CC(C(=O)c1ccccc1)C)c1ccccc1)CC
InChI:   InChI=1/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3/p+1/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.54 g/mol  logS: -3.93146  SlogP: 2.5792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940143  Sterimol/B1: 2.4516  Sterimol/B2: 3.72967  Sterimol/B3: 5.50619
  Sterimol/B4: 9.40201  Sterimol/L: 19.6236 
 
 Surface and Volume Properties
  Accessible surface: 725.081  Positive charged surface: 501.738  Negative charged surface: 223.342  Volume: 412.375
  Hydrophobic surface: 641.254  Hydrophilic surface: 83.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02217505
NCID-ZINC00607851