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MMsINC code: MMs01158408

Type: Ionized
Formula: C₁₉H₂₄N₃O₄+

SMILES:

o1c(ccc1C(=O)NCC[NH+](C)C)CN1c2cc(ccc2OCC1=O)C

InChI:

InChI=1/C19H23N3O4/c1-13-4-6-16-15(10-13)22(18(23)12-25-16)11-14-5-7-17(26-14)19(24)20-8-9-21(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6034 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -3.84614	SlogP: 0.65432	Reactive groups: 0

Topological Properties
Globularity: 0.280668	Sterimol/B1: 2.01403	Sterimol/B2: 3.2295	Sterimol/B3: 7.76834
Sterimol/B4: 8.67455	Sterimol/L: 13.8884

Surface and Volume Properties
Accessible surface: 637.375	Positive charged surface: 468.614	Negative charged surface: 168.761	Volume: 350.25
Hydrophobic surface: 481.95	Hydrophilic surface: 155.425

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01158407
COMGENEX-ZINC04761058