MMsINC Database Search


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MMsINC code: MMs00527723

Type: Neutral
Formula: C₂₃H₁₈N₂O₃

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccccc1)Cc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C23H18N2O3/c1-28-23(27)18-13-11-16(12-14-18)15-25-22(26)20-10-6-5-9-19(20)21(24-25)17-7-3-2-4-8-17/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.653 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -6.00299	SlogP: 4.148	Reactive groups: 0

Topological Properties
Globularity: 0.1368	Sterimol/B1: 2.40414	Sterimol/B2: 5.13878	Sterimol/B3: 6.47785
Sterimol/B4: 6.81872	Sterimol/L: 16.3857

Surface and Volume Properties
Accessible surface: 639.831	Positive charged surface: 393.088	Negative charged surface: 246.743	Volume: 356.25
Hydrophobic surface: 555.443	Hydrophilic surface: 84.388

Pharmacophoric Properties
Hydrogen bond donors: 0	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.