MMsINC Database Search


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MMsINC code: MMs01258969

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(C)c1ccc(cc1NC(=O)CCc1c2c([nH]c1)cccc2)C(C)(C)C

InChI:

InChI=1/C22H26N2O2/c1-22(2,3)16-10-11-20(26-4)19(13-16)24-21(25)12-9-15-14-23-18-8-6-5-7-17(15)18/h5-8,10-11,13-14,23H,9,12H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4756 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -5.65812	SlogP: 5.04527	Reactive groups: 0

Topological Properties
Globularity: 0.0768723	Sterimol/B1: 3.33492	Sterimol/B2: 4.3006	Sterimol/B3: 4.42192
Sterimol/B4: 8.82562	Sterimol/L: 17.4201

Surface and Volume Properties
Accessible surface: 654.815	Positive charged surface: 445.126	Negative charged surface: 204.826	Volume: 360.375
Hydrophobic surface: 515.215	Hydrophilic surface: 139.6

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.