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PUBCHEM-ZINC06188280

 MMsINC code: MMs03589538
Type: Neutral
Formula: C15H19N3
SMILES:   n1ccn(c1)CCCNC\C=C\c1ccccc1
InChI:   InChI=1/C15H19N3/c1-2-6-15(7-3-1)8-4-9-16-10-5-12-18-13-11-17-14-18/h1-4,6-8,11,13-14,16H,5,9-10,12H2/b8-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.338 g/mol  logS: -2.12554  SlogP: 2.8426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435817  Sterimol/B1: 3.11187  Sterimol/B2: 3.36601  Sterimol/B3: 3.9869
  Sterimol/B4: 4.63919  Sterimol/L: 18.1206 
 
 Surface and Volume Properties
  Accessible surface: 540.41  Positive charged surface: 377.076  Negative charged surface: 163.334  Volume: 262.125
  Hydrophobic surface: 466.683  Hydrophilic surface: 73.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03589539
PUBCHEM-ZINC06188280