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PUBCHEM-ZINC00977889

 MMsINC code: MMs02747874
Type: Ionized
Formula: C23H27N2+
SMILES:   [NH+]1(C2CCCc3c2n(CC1)c1c3cc(cc1)C)C(C)c1ccccc1
InChI:   InChI=1/C23H26N2/c1-16-11-12-21-20(15-16)19-9-6-10-22-23(19)25(21)14-13-24(22)17(2)18-7-4-3-5-8-18/h3-5,7-8,11-12,15,17,22H,6,9-10,13-14H2,1-2H3/p+1/t17-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.483 g/mol  logS: -4.87405  SlogP: 4.44419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10851  Sterimol/B1: 3.52481  Sterimol/B2: 4.32556  Sterimol/B3: 4.55306
  Sterimol/B4: 6.85193  Sterimol/L: 16.5071 
 
 Surface and Volume Properties
  Accessible surface: 597.333  Positive charged surface: 402.33  Negative charged surface: 189.165  Volume: 356.625
  Hydrophobic surface: 571.657  Hydrophilic surface: 25.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02747873
PUBCHEM-ZINC00977889