MMsINC Database Search


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MMsINC code: MMs00612652

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H20N2O2/c1-18(2,3)15-8-6-14(7-9-15)17(22)20-19-12-13-4-10-16(21)11-5-13/h4-12,21H,1-3H3,(H,20,22)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.849 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -5.19578	SlogP: 3.4536	Reactive groups: 0

Topological Properties
Globularity: 0.0184737	Sterimol/B1: 2.37506	Sterimol/B2: 3.80939	Sterimol/B3: 4.38149
Sterimol/B4: 4.87386	Sterimol/L: 19.2397

Surface and Volume Properties
Accessible surface: 574.23	Positive charged surface: 345.455	Negative charged surface: 228.775	Volume: 302.875
Hydrophobic surface: 396.84	Hydrophilic surface: 177.39

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.