MMsINC Database Search


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MMsINC code: MMs00290535

Type: Ionized
Formula: C₁₉H₁₉N₂O₄+

SMILES:

O1c2cc(ccc2OC1)C[NH2+]Cc1cc2c(nc1O)cc(OC)cc2

InChI:

InChI=1/C19H18N2O4/c1-23-15-4-3-13-7-14(19(22)21-16(13)8-15)10-20-9-12-2-5-17-18(6-12)25-11-24-17/h2-8,20H,9-11H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4382 kcal/mol

Physical Properties
Molecular Weight: 339.371 g/mol	logS: -3.41222	SlogP: 2.4741	Reactive groups: 0

Topological Properties
Globularity: 0.0520313	Sterimol/B1: 2.83479	Sterimol/B2: 3.40183	Sterimol/B3: 4.48371
Sterimol/B4: 5.01773	Sterimol/L: 20.2917

Surface and Volume Properties
Accessible surface: 608.641	Positive charged surface: 427.602	Negative charged surface: 175.018	Volume: 319.125
Hydrophobic surface: 456.553	Hydrophilic surface: 152.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00290534
ASINEX-ZINC03848840