MMsINC Database Search


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MMsINC code: MMs01079056

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C19H22N2O2/c1-2-3-12-19(22)21-20-14-17-10-7-11-18(13-17)23-15-16-8-5-4-6-9-16/h4-11,13-14H,2-3,12,15H2,1H3,(H,21,22)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1056 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.8281	SlogP: 4.1723	Reactive groups: 0

Topological Properties
Globularity: 0.0190538	Sterimol/B1: 3.61751	Sterimol/B2: 3.61852	Sterimol/B3: 3.64548
Sterimol/B4: 5.05872	Sterimol/L: 22.8518

Surface and Volume Properties
Accessible surface: 640.08	Positive charged surface: 411.635	Negative charged surface: 228.445	Volume: 324.625
Hydrophobic surface: 526.35	Hydrophilic surface: 113.73

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.