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MMsINC code: MMs01532259

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O1C(CN(CC1C)C(=O)CN1C(=O)C(NC1=O)(C)c1ccccc1)C

InChI:

InChI=1/C18H23N3O4/c1-12-9-20(10-13(2)25-12)15(22)11-21-16(23)18(3,19-17(21)24)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,19,24)/t12-,13-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1267 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -3.14208	SlogP: 1.4009	Reactive groups: 0

Topological Properties
Globularity: 0.0830076	Sterimol/B1: 2.85473	Sterimol/B2: 2.99472	Sterimol/B3: 5.33052
Sterimol/B4: 5.50051	Sterimol/L: 16.9489

Surface and Volume Properties
Accessible surface: 590.561	Positive charged surface: 379.003	Negative charged surface: 211.558	Volume: 326.5
Hydrophobic surface: 415.115	Hydrophilic surface: 175.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.