MMsINC Database Search


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MMsINC code: MMs00332894

Type: Neutral
Formula: C₂₀H₁₉N₃O₅

SMILES:

O1c2c(C=C(C(=O)Nc3cccnc3N3CCOCC3)C1=O)cccc2OC

InChI:

InChI=1/C20H19N3O5/c1-26-16-6-2-4-13-12-14(20(25)28-17(13)16)19(24)22-15-5-3-7-21-18(15)23-8-10-27-11-9-23/h2-7,12H,8-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.555 kcal/mol

Physical Properties
Molecular Weight: 381.388 g/mol	logS: -4.09941	SlogP: 1.8679	Reactive groups: 0

Topological Properties
Globularity: 0.0372958	Sterimol/B1: 2.12083	Sterimol/B2: 2.8099	Sterimol/B3: 4.5031
Sterimol/B4: 8.1137	Sterimol/L: 16.2406

Surface and Volume Properties
Accessible surface: 608.997	Positive charged surface: 452.428	Negative charged surface: 156.568	Volume: 343.125
Hydrophobic surface: 500.696	Hydrophilic surface: 108.301

Pharmacophoric Properties
Hydrogen bond donors: 1	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.