MMsINC Database Search


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MMsINC code: MMs01354084

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)NC(=O)NC(C)(C)C

InChI:

InChI=1/C18H23N3O4/c1-18(2,3)21-17(24)20-15(22)11-25-16(23)9-8-12-10-19-14-7-5-4-6-13(12)14/h4-7,10,19H,8-9,11H2,1-3H3,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0551 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -3.38263	SlogP: 2.26797	Reactive groups: 1

Topological Properties
Globularity: 0.034147	Sterimol/B1: 2.04887	Sterimol/B2: 4.01288	Sterimol/B3: 5.07111
Sterimol/B4: 5.1372	Sterimol/L: 20.8584

Surface and Volume Properties
Accessible surface: 646.302	Positive charged surface: 412.707	Negative charged surface: 228.768	Volume: 332.75
Hydrophobic surface: 420.928	Hydrophilic surface: 225.374

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.