MMsINC Database Search


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MMsINC code: MMs03303000

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C\1N(NC(=O)/C/1=C/C=C/c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H16N2O2/c1-14-10-12-16(13-11-14)21-19(23)17(18(22)20-21)9-5-8-15-6-3-2-4-7-15/h2-13H,1H3,(H,20,22)/b8-5+,17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7151 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -5.80426	SlogP: 3.01262	Reactive groups: 0

Topological Properties
Globularity: 0.00153393	Sterimol/B1: 2.10262	Sterimol/B2: 2.51223	Sterimol/B3: 3.7207
Sterimol/B4: 4.19932	Sterimol/L: 19.5835

Surface and Volume Properties
Accessible surface: 571.601	Positive charged surface: 290.591	Negative charged surface: 281.01	Volume: 300.625
Hydrophobic surface: 476.509	Hydrophilic surface: 95.092

Pharmacophoric Properties
Hydrogen bond donors: 1	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.