MMsINC Database Search


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MMsINC code: MMs02149763

Type: Neutral
Formula: C₂₃H₂₂N₄O₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)Nc2nn(c3c2c(OC)ccc3)C)cc1

InChI:

InChI=1/C23H22N4O3/c1-27-19-9-6-10-20(29-2)21(19)22(26-27)25-23(28)24-17-11-13-18(14-12-17)30-15-16-7-4-3-5-8-16/h3-14H,15H2,1-2H3,(H2,24,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.723 kcal/mol

Physical Properties
Molecular Weight: 402.454 g/mol	logS: -5.6087	SlogP: 5.4305	Reactive groups: 0

Topological Properties
Globularity: 0.016974	Sterimol/B1: 1.969	Sterimol/B2: 3.22504	Sterimol/B3: 3.54466
Sterimol/B4: 9.5502	Sterimol/L: 22.7065

Surface and Volume Properties
Accessible surface: 723.58	Positive charged surface: 477.017	Negative charged surface: 241.002	Volume: 386.25
Hydrophobic surface: 634.217	Hydrophilic surface: 89.363

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.