MMsINC Database Search


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MMsINC code: MMs03253972

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=N\NC(=O)CC(C)C

InChI:

InChI=1/C19H22N2O2/c1-15(2)11-19(22)21-20-13-17-9-6-10-18(12-17)23-14-16-7-4-3-5-8-16/h3-10,12-13,15H,11,14H2,1-2H3,(H,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2589 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.8281	SlogP: 4.0282	Reactive groups: 0

Topological Properties
Globularity: 0.0246821	Sterimol/B1: 2.53103	Sterimol/B2: 3.25389	Sterimol/B3: 4.14105
Sterimol/B4: 6.06141	Sterimol/L: 21.6008

Surface and Volume Properties
Accessible surface: 635.168	Positive charged surface: 403.146	Negative charged surface: 232.023	Volume: 322.375
Hydrophobic surface: 513.387	Hydrophilic surface: 121.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.