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IBS-ZINC04728606

 MMsINC code: MMs01889510
Type: Neutral
Formula: C22H28N3+
SMILES:   [NH+]1(Cc2ccccc2)C2(C(CC3CCCCC13C#N)CCCC2)C#N
InChI:   InChI=1/C22H27N3/c23-16-21-12-6-4-10-19(21)14-20-11-5-7-13-22(20,17-24)25(21)15-18-8-2-1-3-9-18/h1-3,8-9,19-20H,4-7,10-15H2/p+1/t19-,20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.487 g/mol  logS: -5.02869  SlogP: 3.64677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227841  Sterimol/B1: 4.07001  Sterimol/B2: 4.20454  Sterimol/B3: 5.67826
  Sterimol/B4: 6.03026  Sterimol/L: 12.8651 
 
 Surface and Volume Properties
  Accessible surface: 541.759  Positive charged surface: 368.712  Negative charged surface: 173.047  Volume: 355.25
  Hydrophobic surface: 473.56  Hydrophilic surface: 68.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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


MMs01889511
IBS-ZINC04728606