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MMsINC code: MMs00722137

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\C=C(/CCC=C(C)C)\C

InChI:

InChI=1/C17H22N2O2/c1-13(2)7-6-8-14(3)11-12-18-19-17(21)15-9-4-5-10-16(15)20/h4-5,7,9-12,20H,6,8H2,1-3H3,(H,19,21)/b14-11+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2987 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -4.41919	SlogP: 3.8005	Reactive groups: 0

Topological Properties
Globularity: 0.0252978	Sterimol/B1: 2.4087	Sterimol/B2: 2.67756	Sterimol/B3: 4.26833
Sterimol/B4: 6.79788	Sterimol/L: 19.8056

Surface and Volume Properties
Accessible surface: 599.147	Positive charged surface: 374.03	Negative charged surface: 225.117	Volume: 301.875
Hydrophobic surface: 466.465	Hydrophilic surface: 132.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.