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ACDBLOCKS-ZINC03882472

 MMsINC code: MMs00001836
Type: Neutral
Formula: C17H26N+
SMILES:   [NH2+]1Cc2c(cccc2)C(CC12CCCCCC2)C
InChI:   InChI=1/C17H25N/c1-14-12-17(10-6-2-3-7-11-17)18-13-15-8-4-5-9-16(14)15/h4-5,8-9,14,18H,2-3,6-7,10-13H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.402 g/mol  logS: -3.98821  SlogP: 3.6166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167831  Sterimol/B1: 2.30241  Sterimol/B2: 3.76664  Sterimol/B3: 4.08774
  Sterimol/B4: 7.45502  Sterimol/L: 13.4314 
 
 Surface and Volume Properties
  Accessible surface: 474.067  Positive charged surface: 354.518  Negative charged surface: 119.549  Volume: 276.875
  Hydrophobic surface: 442.29  Hydrophilic surface: 31.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00001837
ACDBLOCKS-ZINC03882472