MMsINC Database Search


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MMsINC code: MMs00276834

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCCCc1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3587 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.91443	SlogP: 2.94267	Reactive groups: 0

Topological Properties
Globularity: 0.0199491	Sterimol/B1: 2.02292	Sterimol/B2: 3.01424	Sterimol/B3: 3.77217
Sterimol/B4: 7.726	Sterimol/L: 20.0207

Surface and Volume Properties
Accessible surface: 644.677	Positive charged surface: 464.348	Negative charged surface: 180.329	Volume: 329.5
Hydrophobic surface: 540.369	Hydrophilic surface: 104.308

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.