MMsINC Database Search


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MMsINC code: MMs02063574

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccc(N2C(=Nc3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C23H19N3O3/c1-15-24-21-9-4-3-8-20(21)23(28)26(15)18-12-10-17(11-13-18)25-22(27)16-6-5-7-19(14-16)29-2/h3-14H,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.236 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -5.93705	SlogP: 4.6578	Reactive groups: 0

Topological Properties
Globularity: 0.0193884	Sterimol/B1: 2.28327	Sterimol/B2: 2.36743	Sterimol/B3: 3.97081
Sterimol/B4: 6.49364	Sterimol/L: 21.9308

Surface and Volume Properties
Accessible surface: 657.666	Positive charged surface: 398.847	Negative charged surface: 258.819	Volume: 365.625
Hydrophobic surface: 561.514	Hydrophilic surface: 96.152

Pharmacophoric Properties
Hydrogen bond donors: 1	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.