MMsINC Database Search


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MMsINC code: MMs00397057

Type: Neutral
Formula: C₂₄H₂₂N₂O₅

SMILES:

o1c2cc(C)c(cc2nc1-c1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1O)C

InChI:

InChI=1/C24H22N2O5/c1-13-7-20-22(8-14(13)2)31-24(26-20)19-11-16(5-6-21(19)27)25-23(28)15-9-17(29-3)12-18(10-15)30-4/h5-12,27H,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.454 kcal/mol

Physical Properties
Molecular Weight: 418.449 g/mol	logS: -7.35719	SlogP: 5.08674	Reactive groups: 0

Topological Properties
Globularity: 0.0179735	Sterimol/B1: 2.62166	Sterimol/B2: 2.91578	Sterimol/B3: 3.41651
Sterimol/B4: 10.257	Sterimol/L: 20.4976

Surface and Volume Properties
Accessible surface: 715.401	Positive charged surface: 478.136	Negative charged surface: 237.265	Volume: 391.75
Hydrophobic surface: 581.997	Hydrophilic surface: 133.404

Pharmacophoric Properties
Hydrogen bond donors: 2	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.