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IBS-ZINC04817371

 MMsINC code: MMs01898501
Type: Neutral
Formula: C15H19N3
SMILES:   n12c3C(N(N)CC1)CCCc3c1cc(ccc12)C
InChI:   InChI=1/C15H19N3/c1-10-5-6-13-12(9-10)11-3-2-4-14-15(11)17(13)7-8-18(14)16/h5-6,9,14H,2-4,7-8,16H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.338 g/mol  logS: -2.65231  SlogP: 2.87829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477383  Sterimol/B1: 2.95232  Sterimol/B2: 3.05882  Sterimol/B3: 4.79081
  Sterimol/B4: 4.99618  Sterimol/L: 13.6689 
 
 Surface and Volume Properties
  Accessible surface: 462.608  Positive charged surface: 339.223  Negative charged surface: 117.477  Volume: 249.25
  Hydrophobic surface: 399.642  Hydrophilic surface: 62.966
 
 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


MMs01898502
IBS-ZINC04817371