MMsINC Database Search


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MMsINC code: MMs03246131

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

OC(c1cccnc1C(=O)NC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18N2O2/c1-21-19(23)18-17(13-8-14-22-18)20(24,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-14,24H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.853 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -3.73261	SlogP: 3.0369	Reactive groups: 0

Topological Properties
Globularity: 0.261793	Sterimol/B1: 2.97111	Sterimol/B2: 5.8373	Sterimol/B3: 5.86947
Sterimol/B4: 6.00199	Sterimol/L: 14.374

Surface and Volume Properties
Accessible surface: 540.343	Positive charged surface: 366.588	Negative charged surface: 173.755	Volume: 310.5
Hydrophobic surface: 487.265	Hydrophilic surface: 53.078

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.