MMsINC Database Search


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MMsINC code: MMs00172152

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C22H18N4O2/c1-28-20-12-6-5-11-19(20)24-22(27)18-15-26(17-9-3-2-4-10-17)25-21(18)16-8-7-13-23-14-16/h2-15H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.656 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -4.6962	SlogP: 4.1952	Reactive groups: 0

Topological Properties
Globularity: 0.0307381	Sterimol/B1: 2.29506	Sterimol/B2: 2.69934	Sterimol/B3: 4.0911
Sterimol/B4: 11.5898	Sterimol/L: 16.8502

Surface and Volume Properties
Accessible surface: 650.326	Positive charged surface: 401.904	Negative charged surface: 248.422	Volume: 355.875
Hydrophobic surface: 576.425	Hydrophilic surface: 73.901

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.