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MMsINC code: MMs00093817

Type: Neutral
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)=107.771 kcal/mol

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

Topological Properties
Globularity: 0.0754484	Sterimol/B1: 2.44332	Sterimol/B2: 3.71571	Sterimol/B3: 5.53984
Sterimol/B4: 7.36268	Sterimol/L: 16.2915

Surface and Volume Properties
Accessible surface: 605.274	Positive charged surface: 351.299	Negative charged surface: 253.976	Volume: 323.5
Hydrophobic surface: 500.104	Hydrophilic surface: 105.17

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

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Ions/Tautomers related molecules

MMs00093818
ASINEX-ZINC00219796