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MMsINC code: MMs02976711

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(CC(Nc1ccc(cc1)C)=C)c1cccnc1

InChI:

InChI=1/C16H16N2O/c1-12-5-7-15(8-6-12)18-13(2)10-16(19)14-4-3-9-17-11-14/h3-9,11,18H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4965 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -2.94007	SlogP: 3.58862	Reactive groups: 1

Topological Properties
Globularity: 0.115024	Sterimol/B1: 2.40861	Sterimol/B2: 3.2647	Sterimol/B3: 3.91612
Sterimol/B4: 7.58302	Sterimol/L: 14.8006

Surface and Volume Properties
Accessible surface: 507.391	Positive charged surface: 318.119	Negative charged surface: 189.272	Volume: 262.125
Hydrophobic surface: 417.682	Hydrophilic surface: 89.709

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: no related molecules available.