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ACDBLOCKS-ZINC03732475

 MMsINC code: MMs00001527
Type: Neutral
Formula: C11H17N2+
SMILES:   [NH2+]1CCCC1Cc1nccc(c1)C
InChI:   InChI=1/C11H16N2/c1-9-4-6-13-11(7-9)8-10-3-2-5-12-10/h4,6-7,10,12H,2-3,5,8H2,1H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -1.08354  SlogP: 0.65829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467788  Sterimol/B1: 2.8298  Sterimol/B2: 2.8927  Sterimol/B3: 2.94789
  Sterimol/B4: 5.02478  Sterimol/L: 13.2264 
 
 Surface and Volume Properties
  Accessible surface: 410.866  Positive charged surface: 333.773  Negative charged surface: 77.0929  Volume: 197.5
  Hydrophobic surface: 375.951  Hydrophilic surface: 34.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00001528
ACDBLOCKS-ZINC03732475