MMsINC Database Search


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

MMsINC code: MMs02006939

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

Oc1nc2c(cc1CCNC(=O)CC)ccc(C)c2C

InChI:

InChI=1/C16H20N2O2/c1-4-14(19)17-8-7-13-9-12-6-5-10(2)11(3)15(12)18-16(13)20/h5-6,9H,4,7-8H2,1-3H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6734 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.97385	SlogP: 2.62591	Reactive groups: 0

Topological Properties
Globularity: 0.0451697	Sterimol/B1: 2.26881	Sterimol/B2: 4.06345	Sterimol/B3: 4.62381
Sterimol/B4: 4.84369	Sterimol/L: 17.867

Surface and Volume Properties
Accessible surface: 539.465	Positive charged surface: 355.636	Negative charged surface: 178.639	Volume: 276.5
Hydrophobic surface: 403.16	Hydrophilic surface: 136.305

Pharmacophoric Properties
Hydrogen bond donors: 2	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.