MMsINC Database Search


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MMsINC code: MMs01063044

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

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

InChI:

InChI=1/C16H22N2O/c1-4-12(2)17-16(19)10-9-13-11-18(3)15-8-6-5-7-14(13)15/h5-8,11-12H,4,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8184 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -2.5145	SlogP: 3.38477	Reactive groups: 0

Topological Properties
Globularity: 0.0514952	Sterimol/B1: 2.39469	Sterimol/B2: 2.99303	Sterimol/B3: 4.36474
Sterimol/B4: 7.00454	Sterimol/L: 15.236

Surface and Volume Properties
Accessible surface: 541.176	Positive charged surface: 376.457	Negative charged surface: 159.947	Volume: 278.625
Hydrophobic surface: 448.971	Hydrophilic surface: 92.205

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

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.