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NANOSIN-ZINC04661465

 MMsINC code: MMs02209116
Type: Tautomer
Formula: C14H28N2+2
SMILES:   [NH2+](CC[NH+](C)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C14H26N2/c1-16(2)4-3-15-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13,15H,3-10H2,1-2H3/p+2/t11-,12+,13-,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.392 g/mol  logS: -2.03307  SlogP: -0.3369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120195  Sterimol/B1: 3.1781  Sterimol/B2: 3.87476  Sterimol/B3: 4.05281
  Sterimol/B4: 4.57445  Sterimol/L: 13.8735 
 
 Surface and Volume Properties
  Accessible surface: 472.915  Positive charged surface: 434.715  Negative charged surface: 38.1999  Volume: 256
  Hydrophobic surface: 393.691  Hydrophilic surface: 79.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02209115
NANOSIN-ZINC04661465