MMsINC Database Search


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MMsINC code: MMs00348909

Type: Ionized
Formula: C₂₀H₂₂N₃O₄+

SMILES:

O=C1/C(=C(/O)\c2ccccc2)/C(N(CC[NH2+]CCO)C1=O)c1ncccc1

InChI:

InChI=1/C20H21N3O4/c24-13-11-21-10-12-23-17(15-8-4-5-9-22-15)16(19(26)20(23)27)18(25)14-6-2-1-3-7-14/h1-9,17,21,24-25H,10-13H2/p+1/b18-16-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3649 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -2.29739	SlogP: 0.1545	Reactive groups: 1

Topological Properties
Globularity: 0.126807	Sterimol/B1: 3.38288	Sterimol/B2: 3.98435	Sterimol/B3: 5.99262
Sterimol/B4: 6.94	Sterimol/L: 16.1261

Surface and Volume Properties
Accessible surface: 615.043	Positive charged surface: 425.357	Negative charged surface: 189.686	Volume: 353.5
Hydrophobic surface: 424.716	Hydrophilic surface: 190.327

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs00348904
ASINEX-ZINC04535182