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MMsINC code: MMs03064091

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O(C)c1cc(C)c(cc1C1NCCc2c1[nH]c1c2cc(cc1C)C)C

InChI:

InChI=1/C22H26N2O/c1-12-8-15(4)20-17(9-12)16-6-7-23-21(22(16)24-20)18-10-13(2)14(3)11-19(18)25-5/h8-11,21,23-24H,6-7H2,1-5H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0964 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -5.15258	SlogP: 4.74075	Reactive groups: 0

Topological Properties
Globularity: 0.173142	Sterimol/B1: 3.15924	Sterimol/B2: 5.23197	Sterimol/B3: 6.04981
Sterimol/B4: 6.16027	Sterimol/L: 15.94

Surface and Volume Properties
Accessible surface: 613.33	Positive charged surface: 433.404	Negative charged surface: 174.018	Volume: 351.25
Hydrophobic surface: 588.175	Hydrophilic surface: 25.155

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03064092
PUBCHEM-ZINC03736663