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CHEMBRIDGE-ZINC01604123

 MMsINC code: MMs00694759
Type: Neutral
Formula: C13H23N3+2
SMILES:   [NH3+]CCC[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C13H21N3/c14-7-4-8-15-9-11-16(12-10-15)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12,14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.348 g/mol  logS: -1.20337  SlogP: -0.9765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049681  Sterimol/B1: 2.69058  Sterimol/B2: 3.43315  Sterimol/B3: 3.97274
  Sterimol/B4: 4.62624  Sterimol/L: 16.4273 
 
 Surface and Volume Properties
  Accessible surface: 488.351  Positive charged surface: 403.916  Negative charged surface: 84.4354  Volume: 247.75
  Hydrophobic surface: 370.474  Hydrophilic surface: 117.877
 
 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


MMs00694760
CHEMBRIDGE-ZINC01604123