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CHEMBLOCK-ZINC04761216

 MMsINC code: MMs00577663
Type: Neutral
Formula: C17H25ClN+
SMILES:   Clc1ccc(cc1)C[NH+]1CC2(CC(CC1C2)(C)C)C
InChI:   InChI=1/C17H24ClN/c1-16(2)8-15-9-17(3,11-16)12-19(15)10-13-4-6-14(18)7-5-13/h4-7,15H,8-12H2,1-3H3/p+1/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.847 g/mol  logS: -4.37953  SlogP: 3.5899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206447  Sterimol/B1: 2.43628  Sterimol/B2: 2.93823  Sterimol/B3: 5.08368
  Sterimol/B4: 7.04498  Sterimol/L: 14.8415 
 
 Surface and Volume Properties
  Accessible surface: 515.347  Positive charged surface: 327.619  Negative charged surface: 187.728  Volume: 294.375
  Hydrophobic surface: 458.226  Hydrophilic surface: 57.121
 
 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


MMs00577664
CHEMBLOCK-ZINC04761216