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IBS-ZINC02111439

 MMsINC code: MMs01787632
Type: Neutral
Formula: C17H25N2+
SMILES:   [NH3+]CCC1C(C1(C)C)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C17H24N2/c1-11-15(16-13(9-10-18)17(16,2)3)12-7-5-6-8-14(12)19(11)4/h5-8,13,16H,9-10,18H2,1-4H3/p+1/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.401 g/mol  logS: -3.43134  SlogP: 3.21752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116859  Sterimol/B1: 2.32906  Sterimol/B2: 2.80678  Sterimol/B3: 5.0904
  Sterimol/B4: 8.34155  Sterimol/L: 13.0858 
 
 Surface and Volume Properties
  Accessible surface: 510.081  Positive charged surface: 384.503  Negative charged surface: 122.415  Volume: 290.5
  Hydrophobic surface: 428.89  Hydrophilic surface: 81.191
 
 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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Ions/Tautomers related molecules


MMs01787633
IBS-ZINC02111439