MMsINC Database Search


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

MMsINC code: MMs01603120

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O=C1N(CC(=O)N(CC)CC)C(=O)c2c3c1cccc3ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8001 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.53361	SlogP: 2.3042	Reactive groups: 0

Topological Properties
Globularity: 0.0855376	Sterimol/B1: 2.37622	Sterimol/B2: 2.84689	Sterimol/B3: 4.8463
Sterimol/B4: 6.68422	Sterimol/L: 14.1237

Surface and Volume Properties
Accessible surface: 537.338	Positive charged surface: 315.092	Negative charged surface: 211.431	Volume: 297.5
Hydrophobic surface: 410.945	Hydrophilic surface: 126.393

Pharmacophoric Properties
Hydrogen bond donors: 0	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.