MMsINC Database Search


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MMsINC code: MMs00672136

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1C(Oc1ccc(cc1)C)=O)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.158 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.62271	SlogP: 5.08412	Reactive groups: 0

Topological Properties
Globularity: 0.0599122	Sterimol/B1: 3.60014	Sterimol/B2: 3.63968	Sterimol/B3: 4.91472
Sterimol/B4: 10.4756	Sterimol/L: 17.7993

Surface and Volume Properties
Accessible surface: 726.448	Positive charged surface: 460.947	Negative charged surface: 265.501	Volume: 401
Hydrophobic surface: 659.412	Hydrophilic surface: 67.036

Pharmacophoric Properties
Hydrogen bond donors: 0	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.