MMsINC Database Search


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MMsINC code: MMs02990293

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

Oc1ccc(NC(=O)c2cc3c(cc2)cccc3)cc1C

InChI:

InChI=1/C18H15NO2/c1-12-10-16(8-9-17(12)20)19-18(21)15-7-6-13-4-2-3-5-14(13)11-15/h2-11,20H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.663 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -5.03127	SlogP: 4.10612	Reactive groups: 0

Topological Properties
Globularity: 0.015459	Sterimol/B1: 2.15638	Sterimol/B2: 2.7473	Sterimol/B3: 3.3993
Sterimol/B4: 5.69625	Sterimol/L: 16.9891

Surface and Volume Properties
Accessible surface: 519.45	Positive charged surface: 286.243	Negative charged surface: 223.487	Volume: 272.25
Hydrophobic surface: 438.789	Hydrophilic surface: 80.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.