MMsINC Database Search


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MMsINC code: MMs03258081

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

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

InChI:

InChI=1/C23H19N3O2/c1-28-21-14-8-5-11-17(21)15-20(26-23(27)16-9-3-2-4-10-16)22-24-18-12-6-7-13-19(18)25-22/h2-15H,1H3,(H,24,25)(H,26,27)/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.963 kcal/mol

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

Topological Properties
Globularity: 0.0426099	Sterimol/B1: 2.34932	Sterimol/B2: 2.91328	Sterimol/B3: 3.49642
Sterimol/B4: 12.7175	Sterimol/L: 15.869

Surface and Volume Properties
Accessible surface: 638.294	Positive charged surface: 379.415	Negative charged surface: 258.879	Volume: 359.375
Hydrophobic surface: 576.345	Hydrophilic surface: 61.949

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.