MMsINC Database Search


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MMsINC code: MMs00645657

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(C(C(=O)Nc1ccc(cc1)C(=O)N)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H20N2O3/c1-15(22(26)24-19-11-7-18(8-12-19)21(23)25)27-20-13-9-17(10-14-20)16-5-3-2-4-6-16/h2-15H,1H3,(H2,23,25)(H,24,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.2 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -6.4374	SlogP: 3.8585	Reactive groups: 0

Topological Properties
Globularity: 0.0220237	Sterimol/B1: 2.31018	Sterimol/B2: 2.45385	Sterimol/B3: 4.70447
Sterimol/B4: 5.62339	Sterimol/L: 21.9208

Surface and Volume Properties
Accessible surface: 643.103	Positive charged surface: 342.486	Negative charged surface: 288.004	Volume: 350.375
Hydrophobic surface: 474.528	Hydrophilic surface: 168.575

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.