MMsINC Database Search


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MMsINC code: MMs02664997

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C(/C(=O)NC1CCCCC1)\C#N

InChI:

InChI=1/C19H24N2O4/c1-23-16-10-13(11-17(24-2)18(16)25-3)9-14(12-20)19(22)21-15-7-5-4-6-8-15/h9-11,15H,4-8H2,1-3H3,(H,21,22)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.509 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.04607	SlogP: 3.06828	Reactive groups: 0

Topological Properties
Globularity: 0.144216	Sterimol/B1: 2.54493	Sterimol/B2: 3.07084	Sterimol/B3: 6.19956
Sterimol/B4: 8.6892	Sterimol/L: 14.9889

Surface and Volume Properties
Accessible surface: 618.332	Positive charged surface: 481.029	Negative charged surface: 137.304	Volume: 339.125
Hydrophobic surface: 510.32	Hydrophilic surface: 108.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.