MMsINC Database Search


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MMsINC code: MMs02880035

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(Nc1ccc(cc1C)C)NCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1804 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.55881	SlogP: 2.61094	Reactive groups: 0

Topological Properties
Globularity: 0.0341081	Sterimol/B1: 2.8628	Sterimol/B2: 3.04169	Sterimol/B3: 3.09112
Sterimol/B4: 5.50917	Sterimol/L: 15.5376

Surface and Volume Properties
Accessible surface: 454.531	Positive charged surface: 289.001	Negative charged surface: 165.53	Volume: 216.625
Hydrophobic surface: 339.346	Hydrophilic surface: 115.185

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.