MMsINC Database Search


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

MMsINC code: MMs00463801

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CC1)C

InChI:

InChI=1/C16H18N2O2/c1-16-7-5-14(19)18(16)8-6-11-12-9-10(20-2)3-4-13(12)17-15(11)16/h3-4,9,17H,5-8H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0645 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.66183	SlogP: 2.88167	Reactive groups: 0

Topological Properties
Globularity: 0.0765659	Sterimol/B1: 2.2972	Sterimol/B2: 3.29827	Sterimol/B3: 5.38126
Sterimol/B4: 5.51597	Sterimol/L: 14.9029

Surface and Volume Properties
Accessible surface: 487.866	Positive charged surface: 343.437	Negative charged surface: 138.849	Volume: 264.25
Hydrophobic surface: 402.454	Hydrophilic surface: 85.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.