MMsINC Database Search


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MMsINC code: MMs01166431

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C)c1ccccc1C(=O)NCc1c2c(ccnc2)c(cc1)-c1cc(OC)ccc1

InChI:

InChI=1/C25H22N2O3/c1-29-19-7-5-6-17(14-19)20-11-10-18(23-16-26-13-12-21(20)23)15-27-25(28)22-8-3-4-9-24(22)30-2/h3-14,16H,15H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.883 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.44579	SlogP: 5.1154	Reactive groups: 0

Topological Properties
Globularity: 0.0640801	Sterimol/B1: 2.85595	Sterimol/B2: 3.13166	Sterimol/B3: 5.45498
Sterimol/B4: 5.94508	Sterimol/L: 20.7027

Surface and Volume Properties
Accessible surface: 693.784	Positive charged surface: 470.801	Negative charged surface: 209.829	Volume: 388.75
Hydrophobic surface: 624.435	Hydrophilic surface: 69.349

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.