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MMsINC code: MMs00369271

Type: Ionized
Formula: C₁₈H₂₈N₃O₃+

SMILES:

O(C(=O)c1cc(NC(=O)C(C)(C)C)c(N2CC[NH+](CC2)C)cc1)C

InChI:

InChI=1/C18H27N3O3/c1-18(2,3)17(23)19-14-12-13(16(22)24-5)6-7-15(14)21-10-8-20(4)9-11-21/h6-7,12H,8-11H2,1-5H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.931 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -2.53112	SlogP: 0.7925	Reactive groups: 0

Topological Properties
Globularity: 0.0927491	Sterimol/B1: 1.98552	Sterimol/B2: 3.5141	Sterimol/B3: 3.77311
Sterimol/B4: 9.44919	Sterimol/L: 15.9596

Surface and Volume Properties
Accessible surface: 596.227	Positive charged surface: 467.992	Negative charged surface: 128.235	Volume: 346.625
Hydrophobic surface: 435.239	Hydrophilic surface: 160.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00369270
ASINEX-ZINC04749448