MMsINC Database Search


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MMsINC code: MMs01530911

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O1C(CN(CC1C)C(=O)C(Nc1cc(OC)ccc1)C)C

InChI:

InChI=1/C16H24N2O3/c1-11-9-18(10-12(2)21-11)16(19)13(3)17-14-6-5-7-15(8-14)20-4/h5-8,11-13,17H,9-10H2,1-4H3/t11-,12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.203 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -2.57141	SlogP: 2.1314	Reactive groups: 0

Topological Properties
Globularity: 0.124034	Sterimol/B1: 2.41064	Sterimol/B2: 2.70791	Sterimol/B3: 6.09899
Sterimol/B4: 6.74199	Sterimol/L: 15.935

Surface and Volume Properties
Accessible surface: 553.575	Positive charged surface: 395.249	Negative charged surface: 158.326	Volume: 296.5
Hydrophobic surface: 433.628	Hydrophilic surface: 119.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.