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PUBCHEM-ZINC01852098

 MMsINC code: MMs02826167
Type: Neutral
Formula: C16H25N2+
SMILES:   [N+]1(C2CCCC1CN(C2)Cc1ccccc1)(C)C
InChI:   InChI=1/C16H25N2/c1-18(2)15-9-6-10-16(18)13-17(12-15)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3/q+1/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.39 g/mol  logS: -1.92683  SlogP: 2.7661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212927  Sterimol/B1: 2.73451  Sterimol/B2: 4.01446  Sterimol/B3: 4.29476
  Sterimol/B4: 5.04239  Sterimol/L: 13.1594 
 
 Surface and Volume Properties
  Accessible surface: 459.969  Positive charged surface: 360.981  Negative charged surface: 98.9878  Volume: 266.125
  Hydrophobic surface: 421.779  Hydrophilic surface: 38.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs02826168
PUBCHEM-ZINC01852098