MMsINC Database Search


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MMsINC code: MMs03391648

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)\C=C/C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H19N3O2/c1-24-15-9-6-14(7-10-15)8-11-19(23)20-13-12-18-21-16-4-2-3-5-17(16)22-18/h2-11H,12-13H2,1H3,(H,20,23)(H,21,22)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7362 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.1681	SlogP: 2.94357	Reactive groups: 0

Topological Properties
Globularity: 0.0368033	Sterimol/B1: 2.49763	Sterimol/B2: 2.91647	Sterimol/B3: 3.69064
Sterimol/B4: 9.2393	Sterimol/L: 17.0014

Surface and Volume Properties
Accessible surface: 609.596	Positive charged surface: 410.923	Negative charged surface: 198.673	Volume: 315.875
Hydrophobic surface: 525.631	Hydrophilic surface: 83.965

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.