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CHEMBRIDGE-ZINC04031405

 MMsINC code: MMs00760163
Type: Neutral
Formula: C16H28N2+2
SMILES:   [NH3+]CCC1(CC([NH+](CC1C)C)C)c1ccccc1
InChI:   InChI=1/C16H26N2/c1-13-12-18(3)14(2)11-16(13,9-10-17)15-7-5-4-6-8-15/h4-8,13-14H,9-12,17H2,1-3H3/p+2/t13-,14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.414 g/mol  logS: -1.99263  SlogP: 0.4994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295083  Sterimol/B1: 2.28941  Sterimol/B2: 4.76302  Sterimol/B3: 5.44234
  Sterimol/B4: 5.82159  Sterimol/L: 13.0737 
 
 Surface and Volume Properties
  Accessible surface: 494.059  Positive charged surface: 397.771  Negative charged surface: 96.2876  Volume: 286.375
  Hydrophobic surface: 353.673  Hydrophilic surface: 140.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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


MMs00760164
CHEMBRIDGE-ZINC04031405