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ACDBLOCKS-ZINC04234772

 MMsINC code: MMs00002026
Type: Neutral
Formula: C12H19N2+
SMILES:   [NH2+]1CCCC1Cc1ncc(cc1)CC
InChI:   InChI=1/C12H18N2/c1-2-10-5-6-12(14-9-10)8-11-4-3-7-13-11/h5-6,9,11,13H,2-4,7-8H2,1H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.298 g/mol  logS: -1.28531  SlogP: 0.91224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696811  Sterimol/B1: 2.50583  Sterimol/B2: 3.05425  Sterimol/B3: 3.7747
  Sterimol/B4: 5.13173  Sterimol/L: 13.8289 
 
 Surface and Volume Properties
  Accessible surface: 434.945  Positive charged surface: 347.34  Negative charged surface: 87.6056  Volume: 212.625
  Hydrophobic surface: 378.482  Hydrophilic surface: 56.463
 
 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


MMs00002027
ACDBLOCKS-ZINC04234772