MMsINC Database Search


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

MMsINC code: MMs00928151

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)C(Cc1ccccc1)C(=O)NCc1cccnc1)CC

InChI:

InChI=1/C18H20N2O3/c1-2-23-18(22)16(11-14-7-4-3-5-8-14)17(21)20-13-15-9-6-10-19-12-15/h3-10,12,16H,2,11,13H2,1H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3381 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -2.5941	SlogP: 2.38617	Reactive groups: 0

Topological Properties
Globularity: 0.0808087	Sterimol/B1: 2.5547	Sterimol/B2: 3.25774	Sterimol/B3: 3.89771
Sterimol/B4: 7.77676	Sterimol/L: 16.5559

Surface and Volume Properties
Accessible surface: 575.763	Positive charged surface: 393.301	Negative charged surface: 182.463	Volume: 310.75
Hydrophobic surface: 483.267	Hydrophilic surface: 92.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.