MMsINC Database Search


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

MMsINC code: MMs01608434

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)NCCC(C)C

InChI:

InChI=1/C18H22N2O3/c1-12(2)8-9-19-17(21)11-23-18(22)15-10-13(3)20-16-7-5-4-6-14(15)16/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7612 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -4.40053	SlogP: 2.86232	Reactive groups: 0

Topological Properties
Globularity: 0.0132608	Sterimol/B1: 1.969	Sterimol/B2: 2.59188	Sterimol/B3: 3.41332
Sterimol/B4: 8.77713	Sterimol/L: 19.597

Surface and Volume Properties
Accessible surface: 611.701	Positive charged surface: 403.822	Negative charged surface: 202.836	Volume: 314.625
Hydrophobic surface: 471.172	Hydrophilic surface: 140.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.