MMsINC Database Search


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MMsINC code: MMs00743530

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

Oc1cc(N(CC)CC)ccc1\C=N\CCc1ccccc1

InChI:

InChI=1/C19H24N2O/c1-3-21(4-2)18-11-10-17(19(22)14-18)15-20-13-12-16-8-6-5-7-9-16/h5-11,14-15,22H,3-4,12-13H2,1-2H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6165 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -3.53501	SlogP: 3.89997	Reactive groups: 0

Topological Properties
Globularity: 0.0262166	Sterimol/B1: 2.29042	Sterimol/B2: 2.31186	Sterimol/B3: 3.92533
Sterimol/B4: 6.59125	Sterimol/L: 18.6235

Surface and Volume Properties
Accessible surface: 606.068	Positive charged surface: 412.755	Negative charged surface: 193.314	Volume: 323
Hydrophobic surface: 494.178	Hydrophilic surface: 111.89

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.