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PUBCHEM-ZINC04238171

 MMsINC code: MMs03105864
Type: Neutral
Formula: C13H19N3
SMILES:   n1ccccc1N1CC2(CCCNC2)CC1
InChI:   InChI=1/C13H19N3/c1-2-8-15-12(4-1)16-9-6-13(11-16)5-3-7-14-10-13/h1-2,4,8,14H,3,5-7,9-11H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.316 g/mol  logS: -0.98623  SlogP: 1.6615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122332  Sterimol/B1: 3.22052  Sterimol/B2: 3.67315  Sterimol/B3: 4.09295
  Sterimol/B4: 4.56885  Sterimol/L: 12.7439 
 
 Surface and Volume Properties
  Accessible surface: 435.637  Positive charged surface: 349.345  Negative charged surface: 86.2919  Volume: 228.625
  Hydrophobic surface: 385.151  Hydrophilic surface: 50.486
 
 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


MMs03105865
PUBCHEM-ZINC04238171