MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03004534

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)CC(NC(=O)c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C18H19NO3/c1-2-22-17(20)13-16(14-9-5-3-6-10-14)19-18(21)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9315 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.91621	SlogP: 3.2064	Reactive groups: 1

Topological Properties
Globularity: 0.142755	Sterimol/B1: 3.57179	Sterimol/B2: 3.98368	Sterimol/B3: 4.58876
Sterimol/B4: 8.72925	Sterimol/L: 14.104

Surface and Volume Properties
Accessible surface: 576.95	Positive charged surface: 345.596	Negative charged surface: 231.354	Volume: 298.875
Hydrophobic surface: 498.628	Hydrophilic surface: 78.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.