MMsINC Database Search


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

MMsINC code: MMs01083094

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C1N(CNc2ccc(cc2)C)C(=O)C2C1CCCC2

InChI:

InChI=1/C16H20N2O2/c1-11-6-8-12(9-7-11)17-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h6-9,13-14,17H,2-5,10H2,1H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1999 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.05927	SlogP: 2.53962	Reactive groups: 0

Topological Properties
Globularity: 0.0904856	Sterimol/B1: 2.45038	Sterimol/B2: 3.17387	Sterimol/B3: 3.82005
Sterimol/B4: 6.32409	Sterimol/L: 15.0022

Surface and Volume Properties
Accessible surface: 507.088	Positive charged surface: 342.916	Negative charged surface: 164.172	Volume: 270
Hydrophobic surface: 420.89	Hydrophilic surface: 86.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.