MMsINC Database Search


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MMsINC code: MMs03247666

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

Oc1ccc(cc1N=Nc1ccccc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C21H20N2O/c1-21(2,16-9-5-3-6-10-16)17-13-14-20(24)19(15-17)23-22-18-11-7-4-8-12-18/h3-15,24H,1-2H3/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.58 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -6.06255	SlogP: 6.1335	Reactive groups: 0

Topological Properties
Globularity: 0.107322	Sterimol/B1: 2.24791	Sterimol/B2: 4.33276	Sterimol/B3: 5.58352
Sterimol/B4: 7.22228	Sterimol/L: 17.4308

Surface and Volume Properties
Accessible surface: 589.328	Positive charged surface: 339.215	Negative charged surface: 250.114	Volume: 326
Hydrophobic surface: 512.693	Hydrophilic surface: 76.635

Pharmacophoric Properties
Hydrogen bond donors: 1	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.