MMsINC Database Search


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MMsINC code: MMs00849062

Type: Neutral
Formula: C₁₉H₁₅NO₂

SMILES:

Oc1cc(ccc1)C1Nc2c(c3c(cc2)cccc3)C(=O)C1

InChI:

InChI=1/C19H15NO2/c21-14-6-3-5-13(10-14)17-11-18(22)19-15-7-2-1-4-12(15)8-9-16(19)20-17/h1-10,17,20-21H,11H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.831 kcal/mol

Physical Properties
Molecular Weight: 289.334 g/mol	logS: -4.80084	SlogP: 4.3805	Reactive groups: 0

Topological Properties
Globularity: 0.258025	Sterimol/B1: 3.73695	Sterimol/B2: 4.07946	Sterimol/B3: 5.11686
Sterimol/B4: 5.42854	Sterimol/L: 13.5385

Surface and Volume Properties
Accessible surface: 489.155	Positive charged surface: 288.123	Negative charged surface: 195.165	Volume: 275.375
Hydrophobic surface: 395.339	Hydrophilic surface: 93.816

Pharmacophoric Properties
Hydrogen bond donors: 2	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.