MMsINC Database Search


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MMsINC code: MMs02820256

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

OC(c1ccccc1)c1nc(ccc1)C(O)c1ccccc1

InChI:

InChI=1/C19H17NO2/c21-18(14-8-3-1-4-9-14)16-12-7-13-17(20-16)19(22)15-10-5-2-6-11-15/h1-13,18-19,21-22H/t18-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.966 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -3.51042	SlogP: 3.436	Reactive groups: 0

Topological Properties
Globularity: 0.166137	Sterimol/B1: 2.90829	Sterimol/B2: 3.4346	Sterimol/B3: 4.84516
Sterimol/B4: 8.33101	Sterimol/L: 13.6566

Surface and Volume Properties
Accessible surface: 522.236	Positive charged surface: 281.926	Negative charged surface: 240.31	Volume: 292.875
Hydrophobic surface: 450.539	Hydrophilic surface: 71.697

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.