MMsINC Database Search


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MMsINC code: MMs01072930

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H24N2O/c1-14-6-8-16(9-7-14)15(2)21-22-19(23)17-10-12-18(13-11-17)20(3,4)5/h6-13H,1-5H3,(H,22,23)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.328 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -6.33781	SlogP: 4.44652	Reactive groups: 0

Topological Properties
Globularity: 0.017525	Sterimol/B1: 3.62321	Sterimol/B2: 3.62539	Sterimol/B3: 3.68369
Sterimol/B4: 4.75286	Sterimol/L: 19.6219

Surface and Volume Properties
Accessible surface: 609.456	Positive charged surface: 356.563	Negative charged surface: 252.893	Volume: 328
Hydrophobic surface: 500.137	Hydrophilic surface: 109.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.