MMsINC Database Search


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MMsINC code: MMs03270798

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C=1C(=O)c2c(N(CCC)C=1O)cccc2

InChI:

InChI=1/C21H20N2O5/c1-2-9-23-15-6-4-3-5-14(15)19(24)18(21(23)26)20(25)22-11-13-7-8-16-17(10-13)28-12-27-16/h3-8,10,26H,2,9,11-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0124 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.43604	SlogP: 3.1804	Reactive groups: 1

Topological Properties
Globularity: 0.0808007	Sterimol/B1: 2.09122	Sterimol/B2: 3.4358	Sterimol/B3: 4.42435
Sterimol/B4: 9.30192	Sterimol/L: 17.3945

Surface and Volume Properties
Accessible surface: 636.805	Positive charged surface: 399.323	Negative charged surface: 237.483	Volume: 348.875
Hydrophobic surface: 448.299	Hydrophilic surface: 188.506

Pharmacophoric Properties
Hydrogen bond donors: 3	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.