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APOLLO-ZINC00158909

 MMsINC code: MMs00045196
Type: Neutral
Formula: C12H21N3+2
SMILES:   [NH3+]Cc1ccc(N2CC[NH+](CC2)C)cc1
InChI:   InChI=1/C12H19N3/c1-14-6-8-15(9-7-14)12-4-2-11(10-13)3-5-12/h2-5H,6-10,13H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.321 g/mol  logS: -0.97516  SlogP: -0.9704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590489  Sterimol/B1: 2.48317  Sterimol/B2: 3.13431  Sterimol/B3: 4.08105
  Sterimol/B4: 4.25854  Sterimol/L: 14.8927 
 
 Surface and Volume Properties
  Accessible surface: 456.374  Positive charged surface: 401.809  Negative charged surface: 54.565  Volume: 229.625
  Hydrophobic surface: 318.796  Hydrophilic surface: 137.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs00045197
APOLLO-ZINC00158909