MMsINC Database Search


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MMsINC code: MMs00307177

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O(CC)c1cc2c(N=C(NN=C2c2ccc(cc2)C)c2ccncc2)cc1

InChI:

InChI=1/C22H20N4O/c1-3-27-18-8-9-20-19(14-18)21(16-6-4-15(2)5-7-16)25-26-22(24-20)17-10-12-23-13-11-17/h4-14H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.161 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -5.47135	SlogP: 4.22262	Reactive groups: 0

Topological Properties
Globularity: 0.0762288	Sterimol/B1: 2.50584	Sterimol/B2: 3.15939	Sterimol/B3: 4.10866
Sterimol/B4: 11.1915	Sterimol/L: 16.0393

Surface and Volume Properties
Accessible surface: 644.49	Positive charged surface: 430.784	Negative charged surface: 213.706	Volume: 353.375
Hydrophobic surface: 553.828	Hydrophilic surface: 90.662

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.