MMsINC Database Search


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MMsINC code: MMs01670804

Type: Neutral
Formula: C₂₀H₂₁N₃O₆

SMILES:

O(C)c1cc(OC)ccc1-c1nc2N(CCC)C(=O)NC(=O)c2c(c1)C(OC)=O

InChI:

InChI=1/C20H21N3O6/c1-5-8-23-17-16(18(24)22-20(23)26)13(19(25)29-4)10-14(21-17)12-7-6-11(27-2)9-15(12)28-3/h6-7,9-10H,5,8H2,1-4H3,(H,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3894 kcal/mol

Physical Properties
Molecular Weight: 399.403 g/mol	logS: -4.29168	SlogP: 2.6322	Reactive groups: 0

Topological Properties
Globularity: 0.0413075	Sterimol/B1: 2.20857	Sterimol/B2: 2.50204	Sterimol/B3: 3.71078
Sterimol/B4: 12.2762	Sterimol/L: 15.9263

Surface and Volume Properties
Accessible surface: 623.113	Positive charged surface: 453.599	Negative charged surface: 163.83	Volume: 361
Hydrophobic surface: 442.721	Hydrophilic surface: 180.392

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.