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MMsINC code: MMs01786601

Type: Ionized
Formula: C₁₉H₂₄N₃O₄+

SMILES:

O1CC[NH+](CC1)CC(=O)N1Cc2[nH]c3c(c2CC1C(OC)=O)cccc3

InChI:

InChI=1/C19H23N3O4/c1-25-19(24)17-10-14-13-4-2-3-5-15(13)20-16(14)11-22(17)18(23)12-21-6-8-26-9-7-21/h2-5,17,20H,6-12H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8631 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -2.62486	SlogP: -0.22433	Reactive groups: 0

Topological Properties
Globularity: 0.0814165	Sterimol/B1: 2.38587	Sterimol/B2: 3.82259	Sterimol/B3: 3.84784
Sterimol/B4: 9.26229	Sterimol/L: 16.5839

Surface and Volume Properties
Accessible surface: 612.758	Positive charged surface: 461.024	Negative charged surface: 145.889	Volume: 343.625
Hydrophobic surface: 493.775	Hydrophilic surface: 118.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01786600
IBS-ZINC02107046