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PHARMEK-ZINC00287015

 MMsINC code: MMs02617695
Type: Neutral
Formula: C15H19N3
SMILES:   n12c3c(c4CCCC(NCC1)c24)c(N)ccc3C
InChI:   InChI=1/C15H19N3/c1-9-5-6-11(16)13-10-3-2-4-12-15(10)18(14(9)13)8-7-17-12/h5-6,12,17H,2-4,7-8,16H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.338 g/mol  logS: -2.07981  SlogP: 2.87439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760472  Sterimol/B1: 2.79376  Sterimol/B2: 3.27187  Sterimol/B3: 3.36341
  Sterimol/B4: 7.51078  Sterimol/L: 11.8063 
 
 Surface and Volume Properties
  Accessible surface: 445.586  Positive charged surface: 329.066  Negative charged surface: 111.233  Volume: 244.125
  Hydrophobic surface: 371.375  Hydrophilic surface: 74.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02617696
PHARMEK-ZINC00287015