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MMsINC code: MMs03067090

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O(C)c1c(cccc1C)-c1[nH]c2c(cc(cc2C)C)c1CCCCN

InChI:

InChI=1/C22H28N2O/c1-14-12-16(3)20-19(13-14)17(9-5-6-11-23)21(24-20)18-10-7-8-15(2)22(18)25-4/h7-8,10,12-13,24H,5-6,9,11,23H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8893 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -5.04513	SlogP: 5.05013	Reactive groups: 0

Topological Properties
Globularity: 0.169644	Sterimol/B1: 2.31954	Sterimol/B2: 3.75291	Sterimol/B3: 4.77504
Sterimol/B4: 11.2167	Sterimol/L: 14.6135

Surface and Volume Properties
Accessible surface: 638.848	Positive charged surface: 460.249	Negative charged surface: 175.212	Volume: 362.75
Hydrophobic surface: 551.772	Hydrophilic surface: 87.076

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

MMs03067091
PUBCHEM-ZINC03741724