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MMsINC code: MMs01164360

Type: Neutral
Formula: C₂₂H₃₀N₂O₂

SMILES:

O(CC(O)CN(Cc1n(ccc1)Cc1ccccc1C)C1CC1)CC=C

InChI:

InChI=1/C22H30N2O2/c1-3-13-26-17-22(25)16-24(20-10-11-20)15-21-9-6-12-23(21)14-19-8-5-4-7-18(19)2/h3-9,12,20,22,25H,1,10-11,13-17H2,2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0798 kcal/mol

Physical Properties
Molecular Weight: 354.494 g/mol	logS: -2.97701	SlogP: 3.90552	Reactive groups: 0

Topological Properties
Globularity: 0.0596841	Sterimol/B1: 2.47316	Sterimol/B2: 3.41081	Sterimol/B3: 4.20777
Sterimol/B4: 8.25464	Sterimol/L: 19.769

Surface and Volume Properties
Accessible surface: 679.079	Positive charged surface: 444.246	Negative charged surface: 234.833	Volume: 381.625
Hydrophobic surface: 530.917	Hydrophilic surface: 148.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01164361
COMGENEX-ZINC04873454