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MMsINC code: MMs00644162

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O(CC)C(=O)N1CCC(NC(Cc2ccccc2)c2ccccc2)CC1

InChI:

InChI=1/C22H28N2O2/c1-2-26-22(25)24-15-13-20(14-16-24)23-21(19-11-7-4-8-12-19)17-18-9-5-3-6-10-18/h3-12,20-21,23H,2,13-17H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6641 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -3.97774	SlogP: 4.27637	Reactive groups: 0

Topological Properties
Globularity: 0.0872548	Sterimol/B1: 3.58439	Sterimol/B2: 3.66562	Sterimol/B3: 5.44576
Sterimol/B4: 7.25944	Sterimol/L: 17.0641

Surface and Volume Properties
Accessible surface: 648.172	Positive charged surface: 449.67	Negative charged surface: 198.503	Volume: 371.375
Hydrophobic surface: 586.951	Hydrophilic surface: 61.221

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00644163
CHEMBRIDGE-ZINC00757914