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CHEMBLOCK-ZINC04343554

 MMsINC code: MMs00548141
Type: Neutral
Formula: C12H15N3
SMILES:   n1ccn(c1)CCC(N)c1ccccc1
InChI:   InChI=1/C12H15N3/c13-12(11-4-2-1-3-5-11)6-8-15-9-7-14-10-15/h1-5,7,9-10,12H,6,8,13H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -1.54414  SlogP: 2.3351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137295  Sterimol/B1: 2.45278  Sterimol/B2: 3.68738  Sterimol/B3: 3.71585
  Sterimol/B4: 4.76057  Sterimol/L: 13.5527 
 
 Surface and Volume Properties
  Accessible surface: 436.543  Positive charged surface: 293.846  Negative charged surface: 142.696  Volume: 212.75
  Hydrophobic surface: 352.687  Hydrophilic surface: 83.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00548142
CHEMBLOCK-ZINC04343554