MMsINC Database Search


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MMsINC code: MMs01504665

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C(NCC(=O)Nc1cccc(C)c1C)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H22N2O2/c1-15-7-5-12-20(16(15)2)24-22(26)14-23-21(25)13-18-10-6-9-17-8-3-4-11-19(17)18/h3-12H,13-14H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.235 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -6.10118	SlogP: 3.75401	Reactive groups: 0

Topological Properties
Globularity: 0.0507212	Sterimol/B1: 3.44458	Sterimol/B2: 4.28144	Sterimol/B3: 4.3818
Sterimol/B4: 5.27643	Sterimol/L: 19.5271

Surface and Volume Properties
Accessible surface: 630.518	Positive charged surface: 379.26	Negative charged surface: 243.964	Volume: 347.875
Hydrophobic surface: 553.59	Hydrophilic surface: 76.928

Pharmacophoric Properties
Hydrogen bond donors: 2	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.