MMsINC Database Search


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MMsINC code: MMs01492289

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(OCC(=O)NC1CC1)=O

InChI:

InChI=1/C20H22N2O5/c23-17(21-13-7-8-13)11-27-20(26)12-6-9-15-16(10-12)19(25)22(18(15)24)14-4-2-1-3-5-14/h6,9-10,13-14H,1-5,7-8,11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6426 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.51255	SlogP: 2.0507	Reactive groups: 0

Topological Properties
Globularity: 0.0226234	Sterimol/B1: 3.11706	Sterimol/B2: 3.5676	Sterimol/B3: 3.6887
Sterimol/B4: 5.14333	Sterimol/L: 21.9228

Surface and Volume Properties
Accessible surface: 653.29	Positive charged surface: 424.763	Negative charged surface: 228.527	Volume: 348
Hydrophobic surface: 454.43	Hydrophilic surface: 198.86

Pharmacophoric Properties
Hydrogen bond donors: 1	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.