MMsINC Database Search


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MMsINC code: MMs00523667

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)CC(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H21N3O3/c1-24-16-8-7-13(11-17(16)25-2)12-19(23)20-10-9-18-21-14-5-3-4-6-15(14)22-18/h3-8,11H,9-10,12H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0174 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.77413	SlogP: 2.48144	Reactive groups: 0

Topological Properties
Globularity: 0.0672587	Sterimol/B1: 2.23145	Sterimol/B2: 3.45657	Sterimol/B3: 4.94255
Sterimol/B4: 7.11551	Sterimol/L: 19.8767

Surface and Volume Properties
Accessible surface: 646.023	Positive charged surface: 476.91	Negative charged surface: 169.113	Volume: 331.125
Hydrophobic surface: 542.668	Hydrophilic surface: 103.355

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.