MMsINC Database Search


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MMsINC code: MMs03608910

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C/C(Cc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C20H24N2O2/c1-14(2)17-10-8-16(9-11-17)12-15(3)13-21-22-20(24)18-6-4-5-7-19(18)23/h4-11,13-15,23H,12H2,1-3H3,(H,22,24)/b21-13-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.188 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.82572	SlogP: 4.10997	Reactive groups: 0

Topological Properties
Globularity: 0.0637997	Sterimol/B1: 2.54921	Sterimol/B2: 4.40142	Sterimol/B3: 4.76612
Sterimol/B4: 7.06073	Sterimol/L: 16.7627

Surface and Volume Properties
Accessible surface: 617.909	Positive charged surface: 386.99	Negative charged surface: 230.919	Volume: 335.375
Hydrophobic surface: 449.923	Hydrophilic surface: 167.986

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.