MMsINC Database Search


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MMsINC code: MMs00829364

Type: Ionized
Formula: C₁₉H₂₁N₂O₃+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C19H20N2O3/c22-19(16-4-2-1-3-5-16)21-10-8-20(9-11-21)13-15-6-7-17-18(12-15)24-14-23-17/h1-7,12H,8-11,13-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3006 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -3.17036	SlogP: 1.2226	Reactive groups: 0

Topological Properties
Globularity: 0.104324	Sterimol/B1: 2.37948	Sterimol/B2: 3.92849	Sterimol/B3: 3.97169
Sterimol/B4: 7.30832	Sterimol/L: 16.4716

Surface and Volume Properties
Accessible surface: 585.012	Positive charged surface: 403.767	Negative charged surface: 181.245	Volume: 322
Hydrophobic surface: 479.774	Hydrophilic surface: 105.238

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00829363
CHEMDIV-ZINC00030940