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MMsINC code: MMs00402794

Type: Ionized
Formula: C₂₀H₃₀N₃O₃+

SMILES:

O=C(C)c1ccc(NC(=O)C[NH+]2CCC(NC(=O)C(C)(C)C)CC2)cc1

InChI:

InChI=1/C20H29N3O3/c1-14(24)15-5-7-16(8-6-15)21-18(25)13-23-11-9-17(10-12-23)22-19(26)20(2,3)4/h5-8,17H,9-13H2,1-4H3,(H,21,25)(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.445 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.11036	SlogP: 1.0373	Reactive groups: 0

Topological Properties
Globularity: 0.033043	Sterimol/B1: 3.33999	Sterimol/B2: 3.36576	Sterimol/B3: 3.70976
Sterimol/B4: 5.7227	Sterimol/L: 21.798

Surface and Volume Properties
Accessible surface: 679.971	Positive charged surface: 471.411	Negative charged surface: 208.56	Volume: 373.625
Hydrophobic surface: 507.963	Hydrophilic surface: 172.008

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00402793
ASINEX-ZINC04908945