MMsINC Database Search


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MMsINC code: MMs01656270

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C(=O)CNC(=O)c1cc2c(cc1)cccc2)CC(=O)NC(CC)C

InChI:

InChI=1/C19H22N2O4/c1-3-13(2)21-17(22)12-25-18(23)11-20-19(24)16-9-8-14-6-4-5-7-15(14)10-16/h4-10,13H,3,11-12H2,1-2H3,(H,20,24)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6307 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.84582	SlogP: 2.0275	Reactive groups: 1

Topological Properties
Globularity: 0.0193829	Sterimol/B1: 2.25574	Sterimol/B2: 2.80576	Sterimol/B3: 5.27317
Sterimol/B4: 5.41128	Sterimol/L: 21.7109

Surface and Volume Properties
Accessible surface: 652.277	Positive charged surface: 397.262	Negative charged surface: 243.51	Volume: 334.875
Hydrophobic surface: 478.005	Hydrophilic surface: 174.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.