MMsINC Database Search


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MMsINC code: MMs02708217

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(CC)c1ccc(cc1)\C=N\c1ccc(N2CCCC2)cc1

InChI:

InChI=1/C19H22N2O/c1-2-22-19-11-5-16(6-12-19)15-20-17-7-9-18(10-8-17)21-13-3-4-14-21/h5-12,15H,2-4,13-14H2,1H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.855 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.167	SlogP: 4.4361	Reactive groups: 0

Topological Properties
Globularity: 0.0208026	Sterimol/B1: 2.75213	Sterimol/B2: 2.80062	Sterimol/B3: 3.60705
Sterimol/B4: 4.94268	Sterimol/L: 20.0273

Surface and Volume Properties
Accessible surface: 594.342	Positive charged surface: 413.785	Negative charged surface: 180.557	Volume: 310
Hydrophobic surface: 532.096	Hydrophilic surface: 62.246

Pharmacophoric Properties
Hydrogen bond donors: 0	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.