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MMsINC code: MMs01325802

Type: Neutral
Formula: C₁₈H₂₇N₃O₃

SMILES:

OC(=O)c1ccc(NC(=O)CNC2CC(NC(C2)(C)C)(C)C)cc1

InChI:

InChI=1/C18H27N3O3/c1-17(2)9-14(10-18(3,4)21-17)19-11-15(22)20-13-7-5-12(6-8-13)16(23)24/h5-8,14,19,21H,9-11H2,1-4H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5919 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -2.95147	SlogP: 2.2221	Reactive groups: 0

Topological Properties
Globularity: 0.0752434	Sterimol/B1: 2.65979	Sterimol/B2: 3.44741	Sterimol/B3: 5.42838
Sterimol/B4: 5.99747	Sterimol/L: 18.4086

Surface and Volume Properties
Accessible surface: 617.262	Positive charged surface: 408.44	Negative charged surface: 208.822	Volume: 334.5
Hydrophobic surface: 383.443	Hydrophilic surface: 233.819

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs01325803
ENAMINE-ZINC03242730