MMsINC Database Search


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MMsINC code: MMs02076343

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C1NC(=NN=C1Cc1ccc(cc1)C(C)C)NCc1ccccc1

InChI:

InChI=1/C20H22N4O/c1-14(2)17-10-8-15(9-11-17)12-18-19(25)22-20(24-23-18)21-13-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H2,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4335 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -5.87492	SlogP: 3.25047	Reactive groups: 0

Topological Properties
Globularity: 0.0537439	Sterimol/B1: 3.33303	Sterimol/B2: 3.902	Sterimol/B3: 4.15435
Sterimol/B4: 7.44462	Sterimol/L: 19.1916

Surface and Volume Properties
Accessible surface: 630.822	Positive charged surface: 403.819	Negative charged surface: 227.003	Volume: 339.125
Hydrophobic surface: 464.343	Hydrophilic surface: 166.479

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.