MMsINC Database Search


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MMsINC code: MMs02755604

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(c1ccccc1CNc1ccc(OC)cc1)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C20H21N3O4/c1-24-16-10-8-15(9-11-16)21-13-14-6-4-5-7-17(14)27-20-22-18(25-2)12-19(23-20)26-3/h4-12,21H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7408 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -5.01021	SlogP: 4.1732	Reactive groups: 0

Topological Properties
Globularity: 0.191877	Sterimol/B1: 3.55105	Sterimol/B2: 5.60577	Sterimol/B3: 6.36427
Sterimol/B4: 6.66579	Sterimol/L: 15.3817

Surface and Volume Properties
Accessible surface: 655.73	Positive charged surface: 475.225	Negative charged surface: 180.506	Volume: 352.875
Hydrophobic surface: 580.689	Hydrophilic surface: 75.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.