MMsINC Database Search


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MMsINC code: MMs01755692

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)Nc1ccccc1C(OC)=O)cccc2

InChI:

InChI=1/C21H20N2O5/c1-3-12-23-16-11-7-5-9-14(16)18(24)17(20(23)26)19(25)22-15-10-6-4-8-13(15)21(27)28-2/h4-11,24H,3,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.203 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.70001	SlogP: 3.1376	Reactive groups: 0

Topological Properties
Globularity: 0.162194	Sterimol/B1: 2.35975	Sterimol/B2: 2.92953	Sterimol/B3: 6.67494
Sterimol/B4: 8.27056	Sterimol/L: 15.7619

Surface and Volume Properties
Accessible surface: 637.968	Positive charged surface: 403.005	Negative charged surface: 234.963	Volume: 354.125
Hydrophobic surface: 501.134	Hydrophilic surface: 136.834

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.