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PHARMEK-ZINC00287011

 MMsINC code: MMs02617693
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.107 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: 0.0668397  Sterimol/B1: 2.83487  Sterimol/B2: 3.0605  Sterimol/B3: 3.18048
  Sterimol/B4: 7.55796  Sterimol/L: 11.7892 
 
 Surface and Volume Properties
  Accessible surface: 447.319  Positive charged surface: 334.855  Negative charged surface: 106.652  Volume: 244.375
  Hydrophobic surface: 370.563  Hydrophilic surface: 76.756
 
 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


MMs02617694
PHARMEK-ZINC00287011