MMsINC Database Search


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MMsINC code: MMs01291325

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

Oc1ccccc1C(=O)NN\C(=C/CCCC)\c1ccccc1

InChI:

InChI=1/C19H22N2O2/c1-2-3-5-13-17(15-10-6-4-7-11-15)20-21-19(23)16-12-8-9-14-18(16)22/h4,6-14,20,22H,2-3,5H2,1H3,(H,21,23)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.441 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.75864	SlogP: 3.8579	Reactive groups: 0

Topological Properties
Globularity: 0.0471083	Sterimol/B1: 2.48717	Sterimol/B2: 3.72572	Sterimol/B3: 4.42425
Sterimol/B4: 8.8733	Sterimol/L: 16.658

Surface and Volume Properties
Accessible surface: 605.202	Positive charged surface: 374.581	Negative charged surface: 230.621	Volume: 319.875
Hydrophobic surface: 488.436	Hydrophilic surface: 116.766

Pharmacophoric Properties
Hydrogen bond donors: 3	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.