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CHEMBRIDGE-ZINC04980850

 MMsINC code: MMs00818170
Type: Neutral
Formula: C18H29N2+
SMILES:   [NH+]1(C2C(CCCC2)CCC1)Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C18H28N2/c1-19(2)17-11-9-15(10-12-17)14-20-13-5-7-16-6-3-4-8-18(16)20/h9-12,16,18H,3-8,13-14H2,1-2H3/p+1/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.444 g/mol  logS: -3.05743  SlogP: 2.7565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116086  Sterimol/B1: 2.47666  Sterimol/B2: 3.17739  Sterimol/B3: 5.09579
  Sterimol/B4: 5.88509  Sterimol/L: 15.2242 
 
 Surface and Volume Properties
  Accessible surface: 540.708  Positive charged surface: 453.683  Negative charged surface: 87.025  Volume: 311
  Hydrophobic surface: 531.64  Hydrophilic surface: 9.068
 
 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


MMs00818171
CHEMBRIDGE-ZINC04980850