MMsINC Database Search


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MMsINC code: MMs03246519

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(C(=O)CC1CC(=NC1c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C19H19NO2/c1-22-18(21)13-16-12-17(14-8-4-2-5-9-14)20-19(16)15-10-6-3-7-11-15/h2-11,16,19H,12-13H2,1H3/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4419 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -3.94964	SlogP: 3.8955	Reactive groups: 1

Topological Properties
Globularity: 0.152179	Sterimol/B1: 1.969	Sterimol/B2: 3.28243	Sterimol/B3: 4.78541
Sterimol/B4: 9.36282	Sterimol/L: 14.3256

Surface and Volume Properties
Accessible surface: 557.742	Positive charged surface: 359.823	Negative charged surface: 197.918	Volume: 298.25
Hydrophobic surface: 509.762	Hydrophilic surface: 47.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.