MMsINC Database Search


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MMsINC code: MMs00572758

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O1C2=C(C(CC1=O)c1c3cc(OC)ccc3[nH]c1)C(=O)N(c1c2cccc1)C

InChI:

InChI=1/C22H18N2O4/c1-24-18-6-4-3-5-13(18)21-20(22(24)26)15(10-19(25)28-21)16-11-23-17-8-7-12(27-2)9-14(16)17/h3-9,11,15,23H,10H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6011 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -4.98769	SlogP: 3.5947	Reactive groups: 0

Topological Properties
Globularity: 0.106778	Sterimol/B1: 1.969	Sterimol/B2: 4.24761	Sterimol/B3: 4.81526
Sterimol/B4: 8.99773	Sterimol/L: 16.9894

Surface and Volume Properties
Accessible surface: 593.821	Positive charged surface: 394.17	Negative charged surface: 197.008	Volume: 342.25
Hydrophobic surface: 472.125	Hydrophilic surface: 121.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.