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VITASM-ZINC02734765

 MMsINC code: MMs03951301
Type: Ionized
Formula: C23H40N3+3
SMILES:   [NH+]1(CCC([NH+]2CC[NH+](CC2)Cc2ccccc2)CC1)C1CC(CCC1)C
InChI:   InChI=1/C23H37N3/c1-20-6-5-9-23(18-20)25-12-10-22(11-13-25)26-16-14-24(15-17-26)19-21-7-3-2-4-8-21/h2-4,7-8,20,22-23H,5-6,9-19H2,1H3/p+3/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.594 g/mol  logS: -3.66652  SlogP: -0.1376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586678  Sterimol/B1: 2.93562  Sterimol/B2: 3.00083  Sterimol/B3: 4.79603
  Sterimol/B4: 6.70495  Sterimol/L: 19.4014 
 
 Surface and Volume Properties
  Accessible surface: 673.582  Positive charged surface: 548.677  Negative charged surface: 124.905  Volume: 407.5
  Hydrophobic surface: 602.967  Hydrophilic surface: 70.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs03951300
VITASM-ZINC02734765