MMsINC Database Search


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MMsINC code: MMs01940194

Type: Ionized
Formula: C₁₉H₂₁N₂O₃+

SMILES:

O\1c2c(ccc(O)c2C[NH+](CC)CC)C(=O)/C/1=C\c1cccnc1

InChI:

InChI=1/C19H20N2O3/c1-3-21(4-2)12-15-16(22)8-7-14-18(23)17(24-19(14)15)10-13-6-5-9-20-11-13/h5-11,22H,3-4,12H2,1-2H3/p+1/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.806 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -3.42988	SlogP: 2.0945	Reactive groups: 1

Topological Properties
Globularity: 0.133306	Sterimol/B1: 2.57118	Sterimol/B2: 4.22425	Sterimol/B3: 6.32251
Sterimol/B4: 7.30332	Sterimol/L: 13.6442

Surface and Volume Properties
Accessible surface: 585.987	Positive charged surface: 419.654	Negative charged surface: 166.333	Volume: 323.75
Hydrophobic surface: 446.092	Hydrophilic surface: 139.895

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

search links for this molecule:

Parent related molecule:

MMs01940193
IBS-ZINC05342103