MMsINC Database Search


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MMsINC code: MMs00288043

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1cnc(nc1)-c1ccc(NC(=O)CC)cc1)CC

InChI:

InChI=1/C22H22N4O2/c1-3-20(27)25-18-9-5-15(6-10-18)17-13-23-22(24-14-17)16-7-11-19(12-8-16)26-21(28)4-2/h5-14H,3-4H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.802 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.22222	SlogP: 4.5076	Reactive groups: 0

Topological Properties
Globularity: 0.00756028	Sterimol/B1: 2.40426	Sterimol/B2: 2.54744	Sterimol/B3: 3.80547
Sterimol/B4: 5.87555	Sterimol/L: 24.6309

Surface and Volume Properties
Accessible surface: 697.528	Positive charged surface: 452.514	Negative charged surface: 226.587	Volume: 367.5
Hydrophobic surface: 544.867	Hydrophilic surface: 152.661

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.