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MMsINC code: MMs02880476

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(Nc1cc(cc(c1)C)C)NCC=C

InChI:

InChI=1/C12H16N2O/c1-4-5-13-12(15)14-11-7-9(2)6-10(3)8-11/h4,6-8H,1,5H2,2-3H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0694 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.87226	SlogP: 2.61094	Reactive groups: 0

Topological Properties
Globularity: 0.0235066	Sterimol/B1: 2.39162	Sterimol/B2: 2.60773	Sterimol/B3: 3.0296
Sterimol/B4: 6.73329	Sterimol/L: 15.1386

Surface and Volume Properties
Accessible surface: 460.028	Positive charged surface: 297.276	Negative charged surface: 162.752	Volume: 218.5
Hydrophobic surface: 336.441	Hydrophilic surface: 123.587

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.