MMsINC Database Search


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MMsINC code: MMs00815243

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(=O)N\N=C/c1cc(OC)ccc1)c1ccc(cc1)CCC

InChI:

InChI=1/C19H22N2O3/c1-3-5-15-8-10-17(11-9-15)24-14-19(22)21-20-13-16-6-4-7-18(12-16)23-2/h4,6-13H,3,5,14H2,1-2H3,(H,21,22)/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.677 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -5.16971	SlogP: 3.17677	Reactive groups: 0

Topological Properties
Globularity: 0.0156445	Sterimol/B1: 2.51495	Sterimol/B2: 2.54698	Sterimol/B3: 3.35325
Sterimol/B4: 7.55578	Sterimol/L: 20.3061

Surface and Volume Properties
Accessible surface: 637.741	Positive charged surface: 423.306	Negative charged surface: 214.435	Volume: 328.375
Hydrophobic surface: 509.288	Hydrophilic surface: 128.453

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