MMsINC Database Search


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MMsINC code: MMs03005912

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

Oc1cc(ccc1O)C(=O)NN\C(=C/CCCC)\c1ccccc1

InChI:

InChI=1/C19H22N2O3/c1-2-3-5-10-16(14-8-6-4-7-9-14)20-21-19(24)15-11-12-17(22)18(23)13-15/h4,6-13,20,22-23H,2-3,5H2,1H3,(H,21,24)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.778 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.39669	SlogP: 3.5635	Reactive groups: 0

Topological Properties
Globularity: 0.0441599	Sterimol/B1: 2.4741	Sterimol/B2: 2.99742	Sterimol/B3: 4.43973
Sterimol/B4: 9.34428	Sterimol/L: 17.2206

Surface and Volume Properties
Accessible surface: 613.213	Positive charged surface: 383.734	Negative charged surface: 229.479	Volume: 325.875
Hydrophobic surface: 436.732	Hydrophilic surface: 176.481

Pharmacophoric Properties
Hydrogen bond donors: 4	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.