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CHEMBRIDGE-ZINC02498441

 MMsINC code: MMs00711751
Type: Tautomer
Formula: C17H32N2+2
SMILES:   [NH+](CC(C)c1ccccc1)(CC[NH+](CC)CC)CC
InChI:   InChI=1/C17H30N2/c1-5-18(6-2)13-14-19(7-3)15-16(4)17-11-9-8-10-12-17/h8-12,16H,5-7,13-15H2,1-4H3/p+2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.457 g/mol  logS: -2.35031  SlogP: 0.6196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936988  Sterimol/B1: 2.55327  Sterimol/B2: 3.74228  Sterimol/B3: 3.98384
  Sterimol/B4: 7.88223  Sterimol/L: 16.974 
 
 Surface and Volume Properties
  Accessible surface: 574.026  Positive charged surface: 421.962  Negative charged surface: 152.063  Volume: 322
  Hydrophobic surface: 464.552  Hydrophilic surface: 109.474
 
 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:


MMs00711750
CHEMBRIDGE-ZINC02498441