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NCID-ZINC01726645

 MMsINC code: MMs02350355
Type: Neutral
Formula: C15H27N2+
SMILES:   [NH+](CCCCN(C)c1ccccc1)(CC)CC
InChI:   InChI=1/C15H26N2/c1-4-17(5-2)14-10-9-13-16(3)15-11-7-6-8-12-15/h6-8,11-12H,4-5,9-10,13-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.395 g/mol  logS: -2.24375  SlogP: 1.8277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527969  Sterimol/B1: 2.57522  Sterimol/B2: 2.99137  Sterimol/B3: 3.49822
  Sterimol/B4: 6.90572  Sterimol/L: 16.4378 
 
 Surface and Volume Properties
  Accessible surface: 533.454  Positive charged surface: 408.286  Negative charged surface: 125.168  Volume: 280.875
  Hydrophobic surface: 463.371  Hydrophilic surface: 70.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs02350356
NCID-ZINC01726645