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ACDBLOCKS-ZINC03732479

 MMsINC code: MMs00001535
Type: Neutral
Formula: C11H17N2+
SMILES:   [NH2+]1CCCC1Cc1nc(ccc1)C
InChI:   InChI=1/C11H16N2/c1-9-4-2-5-11(13-9)8-10-6-3-7-12-10/h2,4-5,10,12H,3,6-8H2,1H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -0.92301  SlogP: 0.65829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615621  Sterimol/B1: 2.00008  Sterimol/B2: 2.80184  Sterimol/B3: 2.86942
  Sterimol/B4: 6.75986  Sterimol/L: 12.1372 
 
 Surface and Volume Properties
  Accessible surface: 405.879  Positive charged surface: 311.823  Negative charged surface: 94.0563  Volume: 196.75
  Hydrophobic surface: 378.147  Hydrophilic surface: 27.732
 
 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


MMs00001536
ACDBLOCKS-ZINC03732479