MMsINC Database Search


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MMsINC code: MMs00194804

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O(C(=O)c1ccc(NC=2n3c(nc4c3cccc4)C(C#N)=C(C=2)C)cc1)CC

InChI:

InChI=1/C22H18N4O2/c1-3-28-22(27)15-8-10-16(11-9-15)24-20-12-14(2)17(13-23)21-25-18-6-4-5-7-19(18)26(20)21/h4-12,24H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.689 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -5.80306	SlogP: 4.43418	Reactive groups: 0

Topological Properties
Globularity: 0.185263	Sterimol/B1: 2.57627	Sterimol/B2: 4.35328	Sterimol/B3: 7.35546
Sterimol/B4: 7.48151	Sterimol/L: 16.6669

Surface and Volume Properties
Accessible surface: 635.36	Positive charged surface: 378.063	Negative charged surface: 257.297	Volume: 352.5
Hydrophobic surface: 464.211	Hydrophilic surface: 171.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.