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NCID-ZINC01602372

 MMsINC code: MMs02255247
Type: Ionized
Formula: C16H28N3+
SMILES:   [NH+]1(CCCCC1)CCN(CCC)c1ncccc1C
InChI:   InChI=1/C16H27N3/c1-3-10-19(16-15(2)8-7-9-17-16)14-13-18-11-5-4-6-12-18/h7-9H,3-6,10-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.421 g/mol  logS: -1.68251  SlogP: 1.67522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990425  Sterimol/B1: 2.07212  Sterimol/B2: 3.20814  Sterimol/B3: 3.96807
  Sterimol/B4: 8.68149  Sterimol/L: 14.5309 
 
 Surface and Volume Properties
  Accessible surface: 539.19  Positive charged surface: 428.278  Negative charged surface: 110.912  Volume: 299.5
  Hydrophobic surface: 480.089  Hydrophilic surface: 59.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02255245
NCID-ZINC01602372