MMsINC Database Search


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MMsINC code: MMs02673942

Type: Neutral
Formula: C₁₆H₂₄N₂O

SMILES:

O=C(N(C)C1CCCCC1)Nc1ccccc1CC

InChI:

InChI=1/C16H24N2O/c1-3-13-9-7-8-12-15(13)17-16(19)18(2)14-10-5-4-6-11-14/h7-9,12,14H,3-6,10-11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5044 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -3.46903	SlogP: 4.04537	Reactive groups: 0

Topological Properties
Globularity: 0.0764347	Sterimol/B1: 2.54704	Sterimol/B2: 2.99193	Sterimol/B3: 4.31703
Sterimol/B4: 7.52003	Sterimol/L: 14.8709

Surface and Volume Properties
Accessible surface: 515.098	Positive charged surface: 372.294	Negative charged surface: 142.804	Volume: 281.75
Hydrophobic surface: 472.262	Hydrophilic surface: 42.836

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.