MMsINC Database Search


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MMsINC code: MMs03067086

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cc(cc2C)C)c1CCCCN

InChI:

InChI=1/C22H28N2O/c1-4-25-20-11-6-5-10-18(20)22-17(9-7-8-12-23)19-14-15(2)13-16(3)21(19)24-22/h5-6,10-11,13-14,24H,4,7-9,12,23H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7682 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -5.21187	SlogP: 5.13181	Reactive groups: 0

Topological Properties
Globularity: 0.315901	Sterimol/B1: 2.22668	Sterimol/B2: 2.6363	Sterimol/B3: 8.83359
Sterimol/B4: 9.45618	Sterimol/L: 13.5505

Surface and Volume Properties
Accessible surface: 654.644	Positive charged surface: 460.999	Negative charged surface: 189.367	Volume: 362
Hydrophobic surface: 547.643	Hydrophilic surface: 107.001

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

MMs03067087
PUBCHEM-ZINC03741722