MMsINC Database Search


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MMsINC code: MMs01968026

Type: Neutral
Formula: C₁₇H₂₀N₄O₅

SMILES:

O(C)c1ccc(cc1)C(=O)NCC(=O)NCC=1N(C)C(=O)N(C)C(=O)C=1

InChI:

InChI=1/C17H20N4O5/c1-20-12(8-15(23)21(2)17(20)25)9-18-14(22)10-19-16(24)11-4-6-13(26-3)7-5-11/h4-8H,9-10H2,1-3H3,(H,18,22)(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5503 kcal/mol

Physical Properties
Molecular Weight: 360.37 g/mol	logS: -2.66329	SlogP: -0.0511	Reactive groups: 0

Topological Properties
Globularity: 0.0309252	Sterimol/B1: 2.33406	Sterimol/B2: 3.71008	Sterimol/B3: 4.35095
Sterimol/B4: 5.55269	Sterimol/L: 21.1144

Surface and Volume Properties
Accessible surface: 629.766	Positive charged surface: 432.813	Negative charged surface: 196.953	Volume: 329.625
Hydrophobic surface: 446.122	Hydrophilic surface: 183.644

Pharmacophoric Properties
Hydrogen bond donors: 2	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.