MMsINC Database Search


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MMsINC code: MMs01060177

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NCCC)c1cc2c(n(Cc3cc(ccc3)C)c(C)c2C)cc1

InChI:

InChI=1/C22H26N2O/c1-5-11-23-22(25)19-9-10-21-20(13-19)16(3)17(4)24(21)14-18-8-6-7-15(2)12-18/h6-10,12-13H,5,11,14H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3674 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.95958	SlogP: 5.02106	Reactive groups: 0

Topological Properties
Globularity: 0.0543919	Sterimol/B1: 3.10951	Sterimol/B2: 4.04515	Sterimol/B3: 5.56184
Sterimol/B4: 7.39912	Sterimol/L: 17.5232

Surface and Volume Properties
Accessible surface: 639.236	Positive charged surface: 401.67	Negative charged surface: 231.309	Volume: 357.75
Hydrophobic surface: 559.548	Hydrophilic surface: 79.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.