MMsINC Database Search


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MMsINC code: MMs03290034

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H19N3O2/c1-28-18-13-11-16(12-14-18)15-21(26-23(27)17-7-3-2-4-8-17)22-24-19-9-5-6-10-20(19)25-22/h2-15H,1H3,(H,24,25)(H,26,27)/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.373 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.94008	SlogP: 4.4996	Reactive groups: 0

Topological Properties
Globularity: 0.0316229	Sterimol/B1: 2.73805	Sterimol/B2: 3.12766	Sterimol/B3: 3.37771
Sterimol/B4: 10.1512	Sterimol/L: 18.1156

Surface and Volume Properties
Accessible surface: 649.658	Positive charged surface: 378.555	Negative charged surface: 271.103	Volume: 358.125
Hydrophobic surface: 581.978	Hydrophilic surface: 67.68

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.