MMsINC Database Search


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MMsINC code: MMs01277712

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O(C)c1ccccc1CNC(=O)COC(=O)c1ccc(NC(=O)N)cc1

InChI:

InChI=1/C18H19N3O5/c1-25-15-5-3-2-4-13(15)10-20-16(22)11-26-17(23)12-6-8-14(9-7-12)21-18(19)24/h2-9H,10-11H2,1H3,(H,20,22)(H3,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6714 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -3.90676	SlogP: 1.9254	Reactive groups: 0

Topological Properties
Globularity: 0.0368016	Sterimol/B1: 2.32779	Sterimol/B2: 3.16405	Sterimol/B3: 4.5195
Sterimol/B4: 7.17347	Sterimol/L: 21.6978

Surface and Volume Properties
Accessible surface: 647.348	Positive charged surface: 429.06	Negative charged surface: 218.289	Volume: 329
Hydrophobic surface: 426.385	Hydrophilic surface: 220.963

Pharmacophoric Properties
Hydrogen bond donors: 3	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.