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ACDBLOCKS-ZINC03734420

 MMsINC code: MMs00001543
Type: Neutral
Formula: C10H15N2+
SMILES:   [NH2+]1CCCCC1c1ncccc1
InChI:   InChI=1/C10H14N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1,3,5,7,10,12H,2,4,6,8H2/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -0.74992  SlogP: 0.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106513  Sterimol/B1: 2.78759  Sterimol/B2: 2.83934  Sterimol/B3: 3.37032
  Sterimol/B4: 4.55591  Sterimol/L: 12.0098 
 
 Surface and Volume Properties
  Accessible surface: 372.341  Positive charged surface: 299.892  Negative charged surface: 72.4491  Volume: 179.125
  Hydrophobic surface: 333.637  Hydrophilic surface: 38.704
 
 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


MMs00001544
ACDBLOCKS-ZINC03734420