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MMsINC code: MMs03065143

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O(CCCCC)c1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C22H26N2O/c1-2-3-6-15-25-17-11-9-16(10-12-17)21-22-19(13-14-23-21)18-7-4-5-8-20(18)24-22/h4-5,7-12,21,23-24H,2-3,6,13-15H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4293 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -5.12977	SlogP: 5.06747	Reactive groups: 0

Topological Properties
Globularity: 0.0778521	Sterimol/B1: 2.56349	Sterimol/B2: 5.00743	Sterimol/B3: 6.09922
Sterimol/B4: 6.19757	Sterimol/L: 19.006

Surface and Volume Properties
Accessible surface: 643.565	Positive charged surface: 448.712	Negative charged surface: 189.15	Volume: 351.75
Hydrophobic surface: 583.847	Hydrophilic surface: 59.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03065144
PUBCHEM-ZINC03738112