MMsINC Database Search


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MMsINC code: MMs00760026

Type: Neutral
Formula: C₂₂H₁₈N₄O₃

SMILES:

O=C1N(C(=O)c2ncccc12)c1cc(ccc1)C(=O)Nc1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.917 kcal/mol

Physical Properties
Molecular Weight: 386.411 g/mol	logS: -4.55077	SlogP: 3.2005	Reactive groups: 0

Topological Properties
Globularity: 0.010339	Sterimol/B1: 2.53824	Sterimol/B2: 3.52433	Sterimol/B3: 5.02419
Sterimol/B4: 6.04639	Sterimol/L: 21.2295

Surface and Volume Properties
Accessible surface: 635.008	Positive charged surface: 406.309	Negative charged surface: 228.698	Volume: 359
Hydrophobic surface: 504.219	Hydrophilic surface: 130.789

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.