MMsINC Database Search


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MMsINC code: MMs01084855

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

O(CCCCCC)c1ccc(cc1)C(N(C)C)=N

InChI:

InChI=1/C15H24N2O/c1-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17(2)3/h8-11,16H,4-7,12H2,1-3H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8795 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -3.7508	SlogP: 3.53267	Reactive groups: 0

Topological Properties
Globularity: 0.0216845	Sterimol/B1: 2.76907	Sterimol/B2: 3.22184	Sterimol/B3: 3.57642
Sterimol/B4: 5.1686	Sterimol/L: 18.7871

Surface and Volume Properties
Accessible surface: 554.414	Positive charged surface: 433.129	Negative charged surface: 121.285	Volume: 277.75
Hydrophobic surface: 477.933	Hydrophilic surface: 76.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.