MMsINC Database Search


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MMsINC code: MMs01442544

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)CNC(=O)CC(NC(=O)C)c1ccccc1

InChI:

InChI=1/C19H22N2O3/c1-14(22)21-18(16-8-4-3-5-9-16)12-19(23)20-13-15-7-6-10-17(11-15)24-2/h3-11,18H,12-13H2,1-2H3,(H,20,23)(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0656 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.41114	SlogP: 2.9408	Reactive groups: 0

Topological Properties
Globularity: 0.0909885	Sterimol/B1: 2.07807	Sterimol/B2: 4.10091	Sterimol/B3: 4.40112
Sterimol/B4: 8.26078	Sterimol/L: 17.4622

Surface and Volume Properties
Accessible surface: 628.764	Positive charged surface: 413.232	Negative charged surface: 215.532	Volume: 326
Hydrophobic surface: 535.881	Hydrophilic surface: 92.883

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.