MMsINC Database Search


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MMsINC code: MMs01894500

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=C(Nc1ccc(cc1)C(OCC)=O)C

InChI:

InChI=1/C17H19N3O5/c1-5-25-16(23)11-6-8-12(9-7-11)18-10(2)13-14(21)19(3)17(24)20(4)15(13)22/h6-9,18H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8258 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -3.20387	SlogP: 1.5996	Reactive groups: 0

Topological Properties
Globularity: 0.0919998	Sterimol/B1: 2.6864	Sterimol/B2: 2.82803	Sterimol/B3: 5.7212
Sterimol/B4: 6.38445	Sterimol/L: 17.3844

Surface and Volume Properties
Accessible surface: 595.832	Positive charged surface: 418.872	Negative charged surface: 176.959	Volume: 317.125
Hydrophobic surface: 440.727	Hydrophilic surface: 155.105

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.