MMsINC Database Search


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MMsINC code: MMs02640950

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

OC(=O)c1c2c(nc(-c3ccccc3)c1CC)cccc2

InChI:

InChI=1/C18H15NO2/c1-2-13-16(18(20)21)14-10-6-7-11-15(14)19-17(13)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8571 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -5.01369	SlogP: 4.16237	Reactive groups: 0

Topological Properties
Globularity: 0.0893509	Sterimol/B1: 2.07799	Sterimol/B2: 2.91346	Sterimol/B3: 4.51334
Sterimol/B4: 7.39929	Sterimol/L: 14.2117

Surface and Volume Properties
Accessible surface: 498.414	Positive charged surface: 272.049	Negative charged surface: 219.687	Volume: 272
Hydrophobic surface: 384.805	Hydrophilic surface: 113.609

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

MMs02640951
PUBCHEM-ZINC00216486