MMsINC Database Search


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

MMsINC code: MMs00102539

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O=C1N(CC(=O)N2CCCc3c2cccc3)C(=O)CC1

InChI:

InChI=1/C15H16N2O3/c18-13-7-8-14(19)17(13)10-15(20)16-9-3-5-11-4-1-2-6-12(11)16/h1-2,4,6H,3,5,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9422 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.23319	SlogP: 1.11477	Reactive groups: 0

Topological Properties
Globularity: 0.0688676	Sterimol/B1: 2.92886	Sterimol/B2: 3.76735	Sterimol/B3: 4.10804
Sterimol/B4: 7.1674	Sterimol/L: 13.8358

Surface and Volume Properties
Accessible surface: 489.493	Positive charged surface: 305.055	Negative charged surface: 184.438	Volume: 254.25
Hydrophobic surface: 388.791	Hydrophilic surface: 100.702

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.