MMsINC Database Search


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MMsINC code: MMs01047570

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(NC(C)C)CCc1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C16H22N2O/c1-4-18-11-13(9-10-16(19)17-12(2)3)14-7-5-6-8-15(14)18/h5-8,11-12H,4,9-10H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5608 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -2.63994	SlogP: 3.38477	Reactive groups: 0

Topological Properties
Globularity: 0.0438121	Sterimol/B1: 2.12925	Sterimol/B2: 3.07968	Sterimol/B3: 3.53348
Sterimol/B4: 7.82546	Sterimol/L: 15.9024

Surface and Volume Properties
Accessible surface: 541.675	Positive charged surface: 367.484	Negative charged surface: 169.374	Volume: 279
Hydrophobic surface: 427.497	Hydrophilic surface: 114.178

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

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Ions/Tautomers related molecules: no related molecules available.