MMsINC Database Search


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MMsINC code: MMs01628999

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(c1cc(ccc1)C)c1ccc(NC(=O)CN2C=Nc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C23H19N3O3/c1-16-5-4-6-19(13-16)29-18-11-9-17(10-12-18)25-22(27)14-26-15-24-21-8-3-2-7-20(21)23(26)28/h2-13,15H,14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.524 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -6.2348	SlogP: 4.54162	Reactive groups: 0

Topological Properties
Globularity: 0.0453333	Sterimol/B1: 3.17808	Sterimol/B2: 3.61079	Sterimol/B3: 4.75217
Sterimol/B4: 6.56793	Sterimol/L: 20.7773

Surface and Volume Properties
Accessible surface: 665.407	Positive charged surface: 399.418	Negative charged surface: 265.989	Volume: 366.125
Hydrophobic surface: 558.895	Hydrophilic surface: 106.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.