MMsINC Database Search


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MMsINC code: MMs03315665

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O(CCCC)c1ccc(cc1)/C(=N\Nc1ccc(cc1)C)/C

InChI:

InChI=1/C19H24N2O/c1-4-5-14-22-19-12-8-17(9-13-19)16(3)20-21-18-10-6-15(2)7-11-18/h6-13,21H,4-5,14H2,1-3H3/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7075 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -4.88157	SlogP: 5.01002	Reactive groups: 0

Topological Properties
Globularity: 0.00672358	Sterimol/B1: 2.37593	Sterimol/B2: 2.51335	Sterimol/B3: 3.45371
Sterimol/B4: 5.77139	Sterimol/L: 21.6191

Surface and Volume Properties
Accessible surface: 618.041	Positive charged surface: 393.19	Negative charged surface: 224.852	Volume: 319.375
Hydrophobic surface: 568.49	Hydrophilic surface: 49.551

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.