MMsINC Database Search


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

MMsINC code: MMs02367429

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

O(CC)C(=O)NC(=O)CCC(=O)N(C)c1ccccc1

InChI:

InChI=1/C14H18N2O4/c1-3-20-14(19)15-12(17)9-10-13(18)16(2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4042 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -2.20873	SlogP: 1.7023	Reactive groups: 0

Topological Properties
Globularity: 0.0295975	Sterimol/B1: 2.99909	Sterimol/B2: 3.31284	Sterimol/B3: 3.47146
Sterimol/B4: 4.95007	Sterimol/L: 19.3828

Surface and Volume Properties
Accessible surface: 553.58	Positive charged surface: 377.927	Negative charged surface: 175.653	Volume: 267.125
Hydrophobic surface: 405.105	Hydrophilic surface: 148.475

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.