MMsINC Database Search


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MMsINC code: MMs00264833

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(CCNC(=O)CCCc1c2c([nH]c1)cccc2)c1c(cccc1C)C

InChI:

InChI=1/C22H26N2O2/c1-16-7-5-8-17(2)22(16)26-14-13-23-21(25)12-6-9-18-15-24-20-11-4-3-10-19(18)20/h3-5,7-8,10-11,15,24H,6,9,12-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0952 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.13173	SlogP: 4.30261	Reactive groups: 0

Topological Properties
Globularity: 0.056593	Sterimol/B1: 2.16961	Sterimol/B2: 2.71022	Sterimol/B3: 5.52286
Sterimol/B4: 6.68079	Sterimol/L: 20.482

Surface and Volume Properties
Accessible surface: 668.86	Positive charged surface: 430.216	Negative charged surface: 234.874	Volume: 364.5
Hydrophobic surface: 582.352	Hydrophilic surface: 86.508

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.