MMsINC Database Search


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

MMsINC code: MMs02902838

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

OC(=O)C1CC1C(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C15H18N2O3/c18-14(12-10-13(12)15(19)20)17-8-6-16(7-9-17)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,19,20)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.935 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -1.38712	SlogP: 1.0559	Reactive groups: 0

Topological Properties
Globularity: 0.08323	Sterimol/B1: 2.73609	Sterimol/B2: 3.14168	Sterimol/B3: 4.43353
Sterimol/B4: 5.09666	Sterimol/L: 16.2612

Surface and Volume Properties
Accessible surface: 510.449	Positive charged surface: 324.843	Negative charged surface: 185.606	Volume: 265.75
Hydrophobic surface: 355.207	Hydrophilic surface: 155.242

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02902839
PUBCHEM-ZINC02571251