MMsINC Database Search


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MMsINC code: MMs01369809

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(C(=O)CN(c1ccccc1)c1ccccc1)CC(=O)c1ccccc1

InChI:

InChI=1/C22H19NO3/c24-21(18-10-4-1-5-11-18)17-26-22(25)16-23(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.055 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.64357	SlogP: 4.2508	Reactive groups: 1

Topological Properties
Globularity: 0.0885444	Sterimol/B1: 3.2983	Sterimol/B2: 4.95907	Sterimol/B3: 5.83649
Sterimol/B4: 6.21517	Sterimol/L: 16.9534

Surface and Volume Properties
Accessible surface: 633.694	Positive charged surface: 353.126	Negative charged surface: 280.567	Volume: 343.75
Hydrophobic surface: 564.579	Hydrophilic surface: 69.115

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.