MMsINC Database Search


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MMsINC code: MMs02686108

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O(C)c1cc(ccc1C)\C=C(/C(=O)NC1CCCCC1C)\C#N

InChI:

InChI=1/C19H24N2O2/c1-13-6-4-5-7-17(13)21-19(22)16(12-20)10-15-9-8-14(2)18(11-15)23-3/h8-11,13,17H,4-7H2,1-3H3,(H,21,22)/b16-10-/t13-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7657 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -4.30755	SlogP: 3.6055	Reactive groups: 0

Topological Properties
Globularity: 0.134945	Sterimol/B1: 2.22963	Sterimol/B2: 2.83281	Sterimol/B3: 5.45352
Sterimol/B4: 9.35608	Sterimol/L: 15.3891

Surface and Volume Properties
Accessible surface: 590.528	Positive charged surface: 417.546	Negative charged surface: 172.982	Volume: 324.5
Hydrophobic surface: 486.39	Hydrophilic surface: 104.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.