MMsINC Database Search


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MMsINC code: MMs00306900

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O(CC)c1cc2c(N=C(NN=C2c2ccncc2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C22H20N4O/c1-3-27-18-8-9-20-19(14-18)21(16-10-12-23-13-11-16)25-26-22(24-20)17-6-4-15(2)5-7-17/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)=133.632 kcal/mol

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

Topological Properties
Globularity: 0.0517543	Sterimol/B1: 2.46897	Sterimol/B2: 3.28551	Sterimol/B3: 4.20741
Sterimol/B4: 9.94865	Sterimol/L: 18.0415

Surface and Volume Properties
Accessible surface: 648.116	Positive charged surface: 435.756	Negative charged surface: 212.36	Volume: 353.25
Hydrophobic surface: 557.787	Hydrophilic surface: 90.329

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.