MMsINC Database Search


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

MMsINC code: MMs01929820

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O1C(CN(CC1C)C(=O)c1[nH]c2cc(OC)ccc2c1)C

InChI:

InChI=1/C16H20N2O3/c1-10-8-18(9-11(2)21-10)16(19)15-6-12-4-5-13(20-3)7-14(12)17-15/h4-7,10-11,17H,8-9H2,1-3H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7117 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.86412	SlogP: 2.4259	Reactive groups: 0

Topological Properties
Globularity: 0.0622281	Sterimol/B1: 2.25565	Sterimol/B2: 3.671	Sterimol/B3: 4.9138
Sterimol/B4: 5.75827	Sterimol/L: 15.8707

Surface and Volume Properties
Accessible surface: 526.189	Positive charged surface: 362.523	Negative charged surface: 158.168	Volume: 280
Hydrophobic surface: 417.579	Hydrophilic surface: 108.61

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