MMsINC Database Search


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MMsINC code: MMs00746085

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(CCOc1ccc(cc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C18H17NO2/c1-14-7-9-16(10-8-14)20-12-13-21-17-6-2-4-15-5-3-11-19-18(15)17/h2-11H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1371 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.34244	SlogP: 4.00102	Reactive groups: 0

Topological Properties
Globularity: 0.0362307	Sterimol/B1: 3.07295	Sterimol/B2: 3.63152	Sterimol/B3: 4.25453
Sterimol/B4: 5.30053	Sterimol/L: 17.1708

Surface and Volume Properties
Accessible surface: 555.454	Positive charged surface: 352.364	Negative charged surface: 197.9	Volume: 281.875
Hydrophobic surface: 528.064	Hydrophilic surface: 27.39

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.