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MMsINC code: MMs00093818

Type: Tautomer
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(N\N=C(\C(C)C)/c1ccccc1)C1CC1c1ccccc1

InChI:

InChI=1/C20H22N2O/c1-14(2)19(16-11-7-4-8-12-16)21-22-20(23)18-13-17(18)15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3,(H,22,23)/b21-19+/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.529 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.29097	SlogP: 3.9666	Reactive groups: 0

Topological Properties
Globularity: 0.059001	Sterimol/B1: 2.196	Sterimol/B2: 2.90565	Sterimol/B3: 5.83684
Sterimol/B4: 7.09492	Sterimol/L: 18.1684

Surface and Volume Properties
Accessible surface: 604.704	Positive charged surface: 342.097	Negative charged surface: 262.606	Volume: 321.625
Hydrophobic surface: 492.769	Hydrophilic surface: 111.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00093817
ASINEX-ZINC00219796