MMsINC Database Search


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MMsINC code: MMs01938705

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(c1ccc(NC(=O)CCN2C=Nc3c(cccc3)C2=O)cc1)c1ccccc1

InChI:

InChI=1/C23H19N3O3/c27-22(14-15-26-16-24-21-9-5-4-8-20(21)23(26)28)25-17-10-12-19(13-11-17)29-18-6-2-1-3-7-18/h1-13,16H,14-15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6306 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -5.6428	SlogP: 4.6233	Reactive groups: 0

Topological Properties
Globularity: 0.0212689	Sterimol/B1: 2.6866	Sterimol/B2: 3.02413	Sterimol/B3: 3.69769
Sterimol/B4: 5.47142	Sterimol/L: 22.9588

Surface and Volume Properties
Accessible surface: 673.191	Positive charged surface: 397.987	Negative charged surface: 275.204	Volume: 364.75
Hydrophobic surface: 567.778	Hydrophilic surface: 105.413

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.