MMsINC Database Search


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MMsINC code: MMs02681396

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(CC)c1cc2c(NC(=O)N(Cc3ncccc3)C2=O)cc1OCC

InChI:

InChI=1/C18H19N3O4/c1-3-24-15-9-13-14(10-16(15)25-4-2)20-18(23)21(17(13)22)11-12-7-5-6-8-19-12/h5-10H,3-4,11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9772 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -3.24977	SlogP: 3.3333	Reactive groups: 0

Topological Properties
Globularity: 0.0784921	Sterimol/B1: 2.52203	Sterimol/B2: 3.94346	Sterimol/B3: 4.03344
Sterimol/B4: 9.07921	Sterimol/L: 15.8078

Surface and Volume Properties
Accessible surface: 603.891	Positive charged surface: 425.134	Negative charged surface: 178.757	Volume: 317.25
Hydrophobic surface: 446.057	Hydrophilic surface: 157.834

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.