MMsINC Database Search


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MMsINC code: MMs03478085

Type: Ionized
Formula: C₂₀H₂₂N₃O₄+

SMILES:

OC1=C(C(=O)c2ccncc2)C(N(CC[NH+](C)C)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C20H21N3O4/c1-22(2)10-11-23-17(14-4-3-5-15(24)12-14)16(19(26)20(23)27)18(25)13-6-8-21-9-7-13/h3-9,12,17,24,26H,10-11H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9221 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -2.11601	SlogP: 0.6055	Reactive groups: 1

Topological Properties
Globularity: 0.244812	Sterimol/B1: 3.78879	Sterimol/B2: 5.00268	Sterimol/B3: 5.70835
Sterimol/B4: 6.07218	Sterimol/L: 15.4578

Surface and Volume Properties
Accessible surface: 623.189	Positive charged surface: 448.597	Negative charged surface: 174.591	Volume: 354.125
Hydrophobic surface: 394.013	Hydrophilic surface: 229.176

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:

MMs03478081
PUBCHEM-ZINC05985965