MMsINC Database Search


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MMsINC code: MMs02099225

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O1c2cc(OC(C)c3nc(ncc3)-c3ccccc3)ccc2OC1

InChI:

InChI=1/C19H16N2O3/c1-13(24-15-7-8-17-18(11-15)23-12-22-17)16-9-10-20-19(21-16)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9038 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -5.22691	SlogP: 4.1078	Reactive groups: 0

Topological Properties
Globularity: 0.0271198	Sterimol/B1: 2.32807	Sterimol/B2: 4.12886	Sterimol/B3: 4.4548
Sterimol/B4: 6.02847	Sterimol/L: 17.4875

Surface and Volume Properties
Accessible surface: 569.794	Positive charged surface: 360.901	Negative charged surface: 203.343	Volume: 305.875
Hydrophobic surface: 473.61	Hydrophilic surface: 96.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.