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IBS-ZINC02111439

 MMsINC code: MMs01787633
Type: Tautomer
Formula: C17H24N2
SMILES:   n1(c2c(cccc2)c(C2C(C)(C)C2CCN)c1C)C
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/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.393 g/mol  logS: -3.45573  SlogP: 3.93432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120427  Sterimol/B1: 2.42028  Sterimol/B2: 2.56909  Sterimol/B3: 5.01089
  Sterimol/B4: 8.30105  Sterimol/L: 13.2771 
 
 Surface and Volume Properties
  Accessible surface: 505.906  Positive charged surface: 355.929  Negative charged surface: 146.909  Volume: 286
  Hydrophobic surface: 435.028  Hydrophilic surface: 70.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs01787632
IBS-ZINC02111439