MMsINC Database Search


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MMsINC code: MMs01582191

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)=77.8613 kcal/mol

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

Topological Properties
Globularity: 0.0583458	Sterimol/B1: 2.21019	Sterimol/B2: 4.2124	Sterimol/B3: 5.26268
Sterimol/B4: 6.58914	Sterimol/L: 18.3205

Surface and Volume Properties
Accessible surface: 604.58	Positive charged surface: 434.762	Negative charged surface: 169.817	Volume: 330.25
Hydrophobic surface: 486.551	Hydrophilic surface: 118.029

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.