MMsINC Database Search


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MMsINC code: MMs01015003

Type: Neutral
Formula: C₂₀H₂₀N₄O₅

SMILES:

o1nc(nc1N(CC(=O)Nc1cc2OCCOc2cc1)C)-c1ccc(OC)cc1

InChI:

InChI=1/C20H20N4O5/c1-24(20-22-19(23-29-20)13-3-6-15(26-2)7-4-13)12-18(25)21-14-5-8-16-17(11-14)28-10-9-27-16/h3-8,11H,9-10,12H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.752 kcal/mol

Physical Properties
Molecular Weight: 396.403 g/mol	logS: -6.17747	SlogP: 2.5913	Reactive groups: 0

Topological Properties
Globularity: 0.039096	Sterimol/B1: 2.10147	Sterimol/B2: 2.47202	Sterimol/B3: 5.36944
Sterimol/B4: 7.18075	Sterimol/L: 22.5081

Surface and Volume Properties
Accessible surface: 678.064	Positive charged surface: 488.468	Negative charged surface: 189.596	Volume: 358.25
Hydrophobic surface: 560.691	Hydrophilic surface: 117.373

Pharmacophoric Properties
Hydrogen bond donors: 1	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.