MMsINC Database Search


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MMsINC code: MMs00693751

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O(C)c1ccccc1Nc1nc(NCc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C22H20N4O/c1-27-20-14-8-7-13-19(20)25-22-24-18-12-6-5-11-17(18)21(26-22)23-15-16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3014 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -6.28248	SlogP: 5.2605	Reactive groups: 0

Topological Properties
Globularity: 0.043045	Sterimol/B1: 2.43787	Sterimol/B2: 2.68307	Sterimol/B3: 4.53472
Sterimol/B4: 10.6716	Sterimol/L: 18.2352

Surface and Volume Properties
Accessible surface: 650.516	Positive charged surface: 417.253	Negative charged surface: 227.697	Volume: 350.375
Hydrophobic surface: 579.089	Hydrophilic surface: 71.427

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.