MMsINC Database Search


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MMsINC code: MMs00650804

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C25H22N2O4/c1-29-18-8-6-7-17(14-18)26-25(28)20-15-22(27-21-10-5-4-9-19(20)21)16-11-12-23(30-2)24(13-16)31-3/h4-15H,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.426 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.48973	SlogP: 5.1799	Reactive groups: 0

Topological Properties
Globularity: 0.0202712	Sterimol/B1: 2.13938	Sterimol/B2: 4.38616	Sterimol/B3: 5.67098
Sterimol/B4: 8.54625	Sterimol/L: 19.5265

Surface and Volume Properties
Accessible surface: 709.599	Positive charged surface: 477.108	Negative charged surface: 221.129	Volume: 394.375
Hydrophobic surface: 634.012	Hydrophilic surface: 75.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.