MMsINC Database Search


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

MMsINC code: MMs01920301

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

OC(=O)CC(NCc1ccccc1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C18H20N2O3/c1-13-6-5-9-15(10-13)20-18(23)16(11-17(21)22)19-12-14-7-3-2-4-8-14/h2-10,16,19H,11-12H2,1H3,(H,20,23)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8153 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.47349	SlogP: 2.83302	Reactive groups: 0

Topological Properties
Globularity: 0.087023	Sterimol/B1: 2.70482	Sterimol/B2: 4.03498	Sterimol/B3: 5.41938
Sterimol/B4: 6.41082	Sterimol/L: 17.6896

Surface and Volume Properties
Accessible surface: 581.287	Positive charged surface: 346.681	Negative charged surface: 234.606	Volume: 307.5
Hydrophobic surface: 458.199	Hydrophilic surface: 123.088

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