MMsINC Database Search


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MMsINC code: MMs03298154

Type: Neutral
Formula: C₂₂H₁₈N₄O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)Nc1ncccn1

InChI:

InChI=1/C22H18N4O3/c1-28-19-9-8-14(12-20(19)29-2)18-13-16(15-6-3-4-7-17(15)25-18)21(27)26-22-23-10-5-11-24-22/h3-13H,1-2H3,(H,23,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.855 kcal/mol

Physical Properties
Molecular Weight: 386.411 g/mol	logS: -5.94395	SlogP: 3.9613	Reactive groups: 0

Topological Properties
Globularity: 0.004601	Sterimol/B1: 2.16381	Sterimol/B2: 2.40449	Sterimol/B3: 2.6467
Sterimol/B4: 11.5453	Sterimol/L: 17.4836

Surface and Volume Properties
Accessible surface: 658.862	Positive charged surface: 459.692	Negative charged surface: 187.507	Volume: 361
Hydrophobic surface: 558.008	Hydrophilic surface: 100.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.