MMsINC Database Search


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MMsINC code: MMs01031634

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(CC(=O)N(Cc1ccccc1)c1ncccc1)c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.635 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.78111	SlogP: 4.57704	Reactive groups: 0

Topological Properties
Globularity: 0.0988603	Sterimol/B1: 3.52921	Sterimol/B2: 4.2785	Sterimol/B3: 4.87681
Sterimol/B4: 7.43447	Sterimol/L: 16.201

Surface and Volume Properties
Accessible surface: 628.554	Positive charged surface: 385.171	Negative charged surface: 243.383	Volume: 355.125
Hydrophobic surface: 593.155	Hydrophilic surface: 35.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.