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ACDBLOCKS-ZINC02545694

 MMsINC code: MMs00000746
Type: Neutral
Formula: C15H23N2+
SMILES:   [NH3+]CCc1c2cc(ccc2[nH]c1C)CCCC
InChI:   InChI=1/C15H22N2/c1-3-4-5-12-6-7-15-14(10-12)13(8-9-16)11(2)17-15/h6-7,10,17H,3-5,8-9,16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.363 g/mol  logS: -3.70975  SlogP: 2.60326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684043  Sterimol/B1: 2.27432  Sterimol/B2: 4.20483  Sterimol/B3: 4.46161
  Sterimol/B4: 6.349  Sterimol/L: 14.7305 
 
 Surface and Volume Properties
  Accessible surface: 519.578  Positive charged surface: 394.063  Negative charged surface: 120.434  Volume: 262.625
  Hydrophobic surface: 389.266  Hydrophilic surface: 130.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00000747
ACDBLOCKS-ZINC02545694