MMsINC Database Search


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MMsINC code: MMs01940052

Type: Ionized
Formula: C₁₇H₁₇N₂O₃+

SMILES:

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

InChI:

InChI=1/C17H16N2O3/c1-19(2)10-13-14(20)6-5-12-16(21)15(22-17(12)13)8-11-4-3-7-18-9-11/h3-9,20H,10H2,1-2H3/p+1/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1293 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -2.77546	SlogP: 1.3143	Reactive groups: 1

Topological Properties
Globularity: 0.0793145	Sterimol/B1: 1.97331	Sterimol/B2: 3.20905	Sterimol/B3: 4.75322
Sterimol/B4: 7.79925	Sterimol/L: 13.217

Surface and Volume Properties
Accessible surface: 539.343	Positive charged surface: 403.969	Negative charged surface: 135.374	Volume: 287.875
Hydrophobic surface: 396.182	Hydrophilic surface: 143.161

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:

MMs01940051
IBS-ZINC05341677