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ENAMINE-ZINC06650868

 MMsINC code: MMs01691692
Type: Neutral
Formula: C14H20N3+
SMILES:   [NH2+](Cc1ccc(N(CCC#N)C)cc1)CC=C
InChI:   InChI=1/C14H19N3/c1-3-10-16-12-13-5-7-14(8-6-13)17(2)11-4-9-15/h3,5-8,16H,1,4,10-12H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.335 g/mol  logS: -1.78392  SlogP: 1.55228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657109  Sterimol/B1: 2.45866  Sterimol/B2: 2.70638  Sterimol/B3: 4.18899
  Sterimol/B4: 7.49262  Sterimol/L: 15.2672 
 
 Surface and Volume Properties
  Accessible surface: 521.29  Positive charged surface: 369.207  Negative charged surface: 152.083  Volume: 259.5
  Hydrophobic surface: 351.722  Hydrophilic surface: 169.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01691693
ENAMINE-ZINC06650868