MMsINC Database Search


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

MMsINC code: MMs03703655

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

Oc1c2ncccc2c(cc1)CN1CCC(CC1)C(O)=O

InChI:

InChI=1/C16H18N2O3/c19-14-4-3-12(13-2-1-7-17-15(13)14)10-18-8-5-11(6-9-18)16(20)21/h1-4,7,11,19H,5-6,8-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0236 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -1.78762	SlogP: 2.5034	Reactive groups: 0

Topological Properties
Globularity: 0.159387	Sterimol/B1: 2.51388	Sterimol/B2: 3.74212	Sterimol/B3: 4.00366
Sterimol/B4: 7.42465	Sterimol/L: 14.1771

Surface and Volume Properties
Accessible surface: 504.365	Positive charged surface: 357.341	Negative charged surface: 143.503	Volume: 272
Hydrophobic surface: 340.743	Hydrophilic surface: 163.622

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.