MMsINC Database Search


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MMsINC code: MMs00259148

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(CCC)c1ccc(cc1)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5376 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.79247	SlogP: 4.71347	Reactive groups: 0

Topological Properties
Globularity: 0.031286	Sterimol/B1: 2.98484	Sterimol/B2: 3.93181	Sterimol/B3: 4.16756
Sterimol/B4: 6.52741	Sterimol/L: 21.0708

Surface and Volume Properties
Accessible surface: 656.491	Positive charged surface: 438.377	Negative charged surface: 218.115	Volume: 352
Hydrophobic surface: 572.153	Hydrophilic surface: 84.338

Pharmacophoric Properties
Hydrogen bond donors: 1	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.