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NIH-ZINC04101814

 MMsINC code: MMs02531490
Type: Ionized
Formula: C22H34N3O2+
SMILES:   O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCCC[NH+]1CC(CCC1)C
InChI:   InChI=1/C22H33N3O2/c1-17-6-8-19(9-7-17)16-25-20(10-11-21(25)26)22(27)23-12-4-14-24-13-3-5-18(2)15-24/h6-9,18,20H,3-5,10-16H2,1-2H3,(H,23,27)/p+1/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.533 g/mol  logS: -3.33523  SlogP: 1.57352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597085  Sterimol/B1: 2.07745  Sterimol/B2: 3.41294  Sterimol/B3: 4.24221
  Sterimol/B4: 10.729  Sterimol/L: 18.4509 
 
 Surface and Volume Properties
  Accessible surface: 716.488  Positive charged surface: 532.61  Negative charged surface: 183.878  Volume: 398.375
  Hydrophobic surface: 598.846  Hydrophilic surface: 117.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02531489
NIH-ZINC04101814