MMsINC Database Search


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MMsINC code: MMs00787563

Type: Neutral
Formula: C₂₃H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)\C=C\C1=Nc2c(cccc2)C(=O)N1c1ccc(O)cc1

InChI:

InChI=1/C23H18N2O3/c1-28-19-13-6-16(7-14-19)8-15-22-24-21-5-3-2-4-20(21)23(27)25(22)17-9-11-18(26)12-10-17/h2-15,26H,1H3/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.636 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -5.87147	SlogP: 4.8046	Reactive groups: 0

Topological Properties
Globularity: 0.035959	Sterimol/B1: 3.60385	Sterimol/B2: 3.64475	Sterimol/B3: 4.813
Sterimol/B4: 7.81529	Sterimol/L: 18.303

Surface and Volume Properties
Accessible surface: 638.876	Positive charged surface: 383.756	Negative charged surface: 255.12	Volume: 354.75
Hydrophobic surface: 537.896	Hydrophilic surface: 100.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.