MMsINC Database Search


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MMsINC code: MMs00135765

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

OC(C)c1nc2c(n1C\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C18H18N2O/c1-14(21)18-19-16-11-5-6-12-17(16)20(18)13-7-10-15-8-3-2-4-9-15/h2-12,14,21H,13H2,1H3/b10-7+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4199 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.90236	SlogP: 4.1649	Reactive groups: 0

Topological Properties
Globularity: 0.123527	Sterimol/B1: 2.57318	Sterimol/B2: 3.02126	Sterimol/B3: 4.41718
Sterimol/B4: 9.01959	Sterimol/L: 13.8497

Surface and Volume Properties
Accessible surface: 543.533	Positive charged surface: 314.373	Negative charged surface: 229.16	Volume: 287.875
Hydrophobic surface: 439.449	Hydrophilic surface: 104.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.