MMsINC Database Search


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MMsINC code: MMs01261465

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

o1nc(C)c(COc2ccc(cc2OC)C(=O)Nc2ccc(OC)nc2)c1C

InChI:

InChI=1/C20H21N3O5/c1-12-16(13(2)28-23-12)11-27-17-7-5-14(9-18(17)25-3)20(24)22-15-6-8-19(26-4)21-10-15/h5-10H,11H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.234 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -3.60016	SlogP: 3.80134	Reactive groups: 0

Topological Properties
Globularity: 0.0590099	Sterimol/B1: 2.20519	Sterimol/B2: 2.56674	Sterimol/B3: 7.0911
Sterimol/B4: 7.65955	Sterimol/L: 21.0738

Surface and Volume Properties
Accessible surface: 681.904	Positive charged surface: 467.56	Negative charged surface: 214.344	Volume: 357.125
Hydrophobic surface: 576.438	Hydrophilic surface: 105.466

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.