MMsINC Database Search


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MMsINC code: MMs01582189

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C)c1cc(cc(OC)c1)\C=C(/C(=O)NC1CCCCC1C)\C#N

InChI:

InChI=1/C19H24N2O3/c1-13-6-4-5-7-18(13)21-19(22)15(12-20)8-14-9-16(23-2)11-17(10-14)24-3/h8-11,13,18H,4-7H2,1-3H3,(H,21,22)/b15-8+/t13-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2525 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.19746	SlogP: 3.30568	Reactive groups: 0

Topological Properties
Globularity: 0.0584395	Sterimol/B1: 2.51444	Sterimol/B2: 3.56923	Sterimol/B3: 5.77552
Sterimol/B4: 5.96294	Sterimol/L: 17.0399

Surface and Volume Properties
Accessible surface: 602.659	Positive charged surface: 433.311	Negative charged surface: 169.348	Volume: 331.25
Hydrophobic surface: 488.749	Hydrophilic surface: 113.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.