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MMsINC code: MMs00438569

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NC1CC(NC(C1)(C)C)(C)C

InChI:

InChI=1/C18H28N2O2/c1-17(2)11-14(12-18(3,4)20-17)19-16(21)10-13-6-8-15(22-5)9-7-13/h6-9,14,20H,10-12H2,1-5H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3731 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -3.27102	SlogP: 2.66307	Reactive groups: 0

Topological Properties
Globularity: 0.0991845	Sterimol/B1: 2.55093	Sterimol/B2: 3.94087	Sterimol/B3: 4.08494
Sterimol/B4: 6.77142	Sterimol/L: 17.3465

Surface and Volume Properties
Accessible surface: 591.8	Positive charged surface: 434.582	Negative charged surface: 157.218	Volume: 321.5
Hydrophobic surface: 469.333	Hydrophilic surface: 122.467

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00438570
ASINEX-ZINC05027174