MMsINC Database Search


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

MMsINC code: MMs02014250

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1c2c(-c3nc(NC(=O)CCCC)cc(c3C1=O)C)cccc2

InChI:

InChI=1/C18H18N2O3/c1-3-4-9-15(21)19-14-10-11(2)16-17(20-14)12-7-5-6-8-13(12)23-18(16)22/h5-8,10H,3-4,9H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3428 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -5.62906	SlogP: 3.71832	Reactive groups: 0

Topological Properties
Globularity: 0.0157184	Sterimol/B1: 2.40664	Sterimol/B2: 2.57049	Sterimol/B3: 5.19332
Sterimol/B4: 7.09932	Sterimol/L: 16.036

Surface and Volume Properties
Accessible surface: 563.482	Positive charged surface: 363.189	Negative charged surface: 195.576	Volume: 297.375
Hydrophobic surface: 426.26	Hydrophilic surface: 137.222

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.