MMsINC Database Search


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MMsINC code: MMs03447317

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O=C(Nc1ccc(Nc2ccccc2)cc1)CCCCCC

InChI:

InChI=1/C19H24N2O/c1-2-3-4-8-11-19(22)21-18-14-12-17(13-15-18)20-16-9-6-5-7-10-16/h5-7,9-10,12-15,20H,2-4,8,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.055 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -5.4773	SlogP: 5.3391	Reactive groups: 0

Topological Properties
Globularity: 0.0281703	Sterimol/B1: 2.96323	Sterimol/B2: 3.19852	Sterimol/B3: 4.24309
Sterimol/B4: 6.93174	Sterimol/L: 20.2654

Surface and Volume Properties
Accessible surface: 613.651	Positive charged surface: 418.385	Negative charged surface: 195.266	Volume: 317.875
Hydrophobic surface: 528.105	Hydrophilic surface: 85.546

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.