MMsINC Database Search


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

MMsINC code: MMs02067187

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O(CCCNC(CC(=O)Nc1c2c(ccc1)cccc2)C(O)=O)C

InChI:

InChI=1/C18H22N2O4/c1-24-11-5-10-19-16(18(22)23)12-17(21)20-15-9-4-7-13-6-2-3-8-14(13)15/h2-4,6-9,16,19H,5,10-12H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.204 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.45396	SlogP: 2.2477	Reactive groups: 0

Topological Properties
Globularity: 0.0815494	Sterimol/B1: 2.24939	Sterimol/B2: 3.43994	Sterimol/B3: 4.89801
Sterimol/B4: 9.78187	Sterimol/L: 17.359

Surface and Volume Properties
Accessible surface: 619.244	Positive charged surface: 422.539	Negative charged surface: 185.602	Volume: 322.5
Hydrophobic surface: 488.385	Hydrophilic surface: 130.859

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.