MMsINC Database Search


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MMsINC code: MMs00204442

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

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

InChI:

InChI=1/C22H20N4O2/c1-3-28-18-8-9-20-19(14-18)21(15-4-6-17(27-2)7-5-15)25-26-22(24-20)16-10-12-23-13-11-16/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)=144.263 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.04781	SlogP: 3.9228	Reactive groups: 0

Topological Properties
Globularity: 0.0706921	Sterimol/B1: 2.54923	Sterimol/B2: 3.14863	Sterimol/B3: 3.9896
Sterimol/B4: 12.461	Sterimol/L: 15.4623

Surface and Volume Properties
Accessible surface: 656.319	Positive charged surface: 463.315	Negative charged surface: 193.004	Volume: 360.375
Hydrophobic surface: 553.299	Hydrophilic surface: 103.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.