MMsINC Database Search


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MMsINC code: MMs00397125

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O(C)c1cc(C)c(cc1C(C)C)\C=C(/C(=O)NC1CCCC1)\C#N

InChI:

InChI=1/C20H26N2O2/c1-13(2)18-11-15(14(3)9-19(18)24-4)10-16(12-21)20(23)22-17-7-5-6-8-17/h9-11,13,17H,5-8H2,1-4H3,(H,22,23)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2892 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -5.09492	SlogP: 4.0928	Reactive groups: 0

Topological Properties
Globularity: 0.130996	Sterimol/B1: 3.12665	Sterimol/B2: 3.44786	Sterimol/B3: 4.57916
Sterimol/B4: 8.21797	Sterimol/L: 15.0773

Surface and Volume Properties
Accessible surface: 591.937	Positive charged surface: 429.144	Negative charged surface: 162.794	Volume: 342.25
Hydrophobic surface: 467.516	Hydrophilic surface: 124.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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.