MMsINC Database Search


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MMsINC code: MMs03493720

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O1c2cc(ccc2OC1)Cc1ncc(c2c1cc(OC)c(OC)c2)C1=NCCC1

InChI:

InChI=1/C23H22N2O4/c1-26-21-10-15-16(11-22(21)27-2)19(25-12-17(15)18-4-3-7-24-18)8-14-5-6-20-23(9-14)29-13-28-20/h5-6,9-12H,3-4,7-8,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.721 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -4.64854	SlogP: 4.15437	Reactive groups: 0

Topological Properties
Globularity: 0.116444	Sterimol/B1: 2.6194	Sterimol/B2: 3.7778	Sterimol/B3: 5.23516
Sterimol/B4: 8.86803	Sterimol/L: 16.1623

Surface and Volume Properties
Accessible surface: 645.076	Positive charged surface: 502.659	Negative charged surface: 131.782	Volume: 370.75
Hydrophobic surface: 557.415	Hydrophilic surface: 87.661

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.