MMsINC Database Search


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MMsINC code: MMs03175527

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

Oc1cc(nc2c1cc(cc2)Cc1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C19H18N2O2/c1-12-9-19(23)17-11-15(5-8-18(17)20-12)10-14-3-6-16(7-4-14)21-13(2)22/h3-9,11H,10H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9148 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.25069	SlogP: 3.79799	Reactive groups: 0

Topological Properties
Globularity: 0.109283	Sterimol/B1: 2.54941	Sterimol/B2: 2.79097	Sterimol/B3: 5.60522
Sterimol/B4: 5.69454	Sterimol/L: 17.9952

Surface and Volume Properties
Accessible surface: 577.576	Positive charged surface: 354.129	Negative charged surface: 218.275	Volume: 303.5
Hydrophobic surface: 461.959	Hydrophilic surface: 115.617

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: no related molecules available.