MMsINC Database Search


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

MMsINC code: MMs03483350

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)NC1CCCC1)Cc1ccccc1

InChI:

InChI=1/C15H20N2O3/c18-14(19)13(10-11-6-2-1-3-7-11)17-15(20)16-12-8-4-5-9-12/h1-3,6-7,12-13H,4-5,8-10H2,(H,18,19)(H2,16,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1559 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.38546	SlogP: 1.92407	Reactive groups: 1

Topological Properties
Globularity: 0.0838804	Sterimol/B1: 2.51242	Sterimol/B2: 3.1197	Sterimol/B3: 3.69594
Sterimol/B4: 9.07741	Sterimol/L: 13.7282

Surface and Volume Properties
Accessible surface: 533.719	Positive charged surface: 344.766	Negative charged surface: 188.953	Volume: 272.625
Hydrophobic surface: 406.648	Hydrophilic surface: 127.071

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs03483351
PUBCHEM-ZINC05999277