MMsINC Database Search


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

MMsINC code: MMs02087272

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

OC(=O)C(NCCO)CC(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C15H22N2O4/c1-3-11-6-4-5-10(2)14(11)17-13(19)9-12(15(20)21)16-7-8-18/h4-6,12,16,18H,3,7-9H2,1-2H3,(H,17,19)(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1738 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -1.86529	SlogP: 0.92109	Reactive groups: 0

Topological Properties
Globularity: 0.175615	Sterimol/B1: 2.18073	Sterimol/B2: 2.90975	Sterimol/B3: 4.95259
Sterimol/B4: 7.39053	Sterimol/L: 13.34

Surface and Volume Properties
Accessible surface: 541.948	Positive charged surface: 371.815	Negative charged surface: 170.133	Volume: 286.375
Hydrophobic surface: 367.316	Hydrophilic surface: 174.632

Pharmacophoric Properties
Hydrogen bond donors: 5	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.