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MMsINC code: MMs01926817

Type: Ionized
Formula: C₁₈H₂₄N₃O₄+

SMILES:

O(C)c1cc2[nH]c(C(OC)=O)c(NC(=O)CC[NH+]3CCCC3)c2cc1

InChI:

InChI=1/C18H23N3O4/c1-24-12-5-6-13-14(11-12)19-17(18(23)25-2)16(13)20-15(22)7-10-21-8-3-4-9-21/h5-6,11,19H,3-4,7-10H2,1-2H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2188 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -2.7697	SlogP: 0.9704	Reactive groups: 0

Topological Properties
Globularity: 0.0257506	Sterimol/B1: 1.969	Sterimol/B2: 3.19917	Sterimol/B3: 3.44406
Sterimol/B4: 11.5808	Sterimol/L: 17.6619

Surface and Volume Properties
Accessible surface: 641.216	Positive charged surface: 501.481	Negative charged surface: 133.754	Volume: 336.25
Hydrophobic surface: 514.379	Hydrophilic surface: 126.837

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

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Parent related molecule:

MMs01926816
IBS-ZINC05164475