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CHEMBRIDGE-ZINC04134052

 MMsINC code: MMs00762733
Type: Tautomer
Formula: C19H30N2+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ccc(cc1)C)CC1CCC=CC1
InChI:   InChI=1/C19H28N2/c1-17-7-9-19(10-8-17)16-21-13-11-20(12-14-21)15-18-5-3-2-4-6-18/h2-3,7-10,18H,4-6,11-16H2,1H3/p+2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.463 g/mol  logS: -2.73825  SlogP: 0.90112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634663  Sterimol/B1: 2.44583  Sterimol/B2: 3.2849  Sterimol/B3: 4.12914
  Sterimol/B4: 5.0993  Sterimol/L: 18.9722 
 
 Surface and Volume Properties
  Accessible surface: 587.013  Positive charged surface: 454.297  Negative charged surface: 132.716  Volume: 327
  Hydrophobic surface: 517.329  Hydrophilic surface: 69.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs00762732
CHEMBRIDGE-ZINC04134052