MMsINC Database Search


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

MMsINC code: MMs00044922

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C14H18N2O3/c15-13(17)12-6-8-16(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1207 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.08926	SlogP: 1.7869	Reactive groups: 0

Topological Properties
Globularity: 0.076302	Sterimol/B1: 2.75943	Sterimol/B2: 3.37604	Sterimol/B3: 3.77649
Sterimol/B4: 5.82552	Sterimol/L: 14.9287

Surface and Volume Properties
Accessible surface: 510.902	Positive charged surface: 347.218	Negative charged surface: 163.684	Volume: 255.125
Hydrophobic surface: 371.791	Hydrophilic surface: 139.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.