MMsINC Database Search


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MMsINC code: MMs02638291

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

OC(=O)C(NCc1cccnc1)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H19N3O4/c1-12(22)14-4-6-15(7-5-14)21-17(23)9-16(18(24)25)20-11-13-3-2-8-19-10-13/h2-8,10,16,20H,9,11H2,1H3,(H,21,23)(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.302 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -2.0537	SlogP: 2.1222	Reactive groups: 0

Topological Properties
Globularity: 0.0636281	Sterimol/B1: 3.56009	Sterimol/B2: 4.07284	Sterimol/B3: 5.01926
Sterimol/B4: 7.51968	Sterimol/L: 16.8386

Surface and Volume Properties
Accessible surface: 611.435	Positive charged surface: 393.618	Negative charged surface: 217.817	Volume: 321.375
Hydrophobic surface: 424.418	Hydrophilic surface: 187.017

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.