MMsINC Database Search


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MMsINC code: MMs00581168

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O1C(C)(C)C(=O)\C(=C\c2cc3ncccc3cc2)\C1(C)C

InChI:

InChI=1/C18H19NO2/c1-17(2)14(16(20)18(3,4)21-17)10-12-7-8-13-6-5-9-19-15(13)11-12/h5-11H,1-4H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.344 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.39406	SlogP: 3.7747	Reactive groups: 1

Topological Properties
Globularity: 0.117605	Sterimol/B1: 2.05446	Sterimol/B2: 3.85103	Sterimol/B3: 5.28587
Sterimol/B4: 5.92073	Sterimol/L: 13.8492

Surface and Volume Properties
Accessible surface: 518.816	Positive charged surface: 324.719	Negative charged surface: 188.132	Volume: 282.5
Hydrophobic surface: 407.68	Hydrophilic surface: 111.136

Pharmacophoric Properties
Hydrogen bond donors: 0	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.