MMsINC Database Search


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MMsINC code: MMs01690673

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

o1c2c(cc(OC)cc2)c(C)c1C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C20H16N2O3/c1-12-15-11-14(24-2)8-9-17(15)25-19(12)20(23)22-16-7-3-5-13-6-4-10-21-18(13)16/h3-11H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.521 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -5.75251	SlogP: 4.55032	Reactive groups: 0

Topological Properties
Globularity: 0.0127986	Sterimol/B1: 2.00706	Sterimol/B2: 2.56951	Sterimol/B3: 3.41318
Sterimol/B4: 8.07301	Sterimol/L: 18.9

Surface and Volume Properties
Accessible surface: 587.18	Positive charged surface: 382.016	Negative charged surface: 193.646	Volume: 313.75
Hydrophobic surface: 522.721	Hydrophilic surface: 64.459

Pharmacophoric Properties
Hydrogen bond donors: 1	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.