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MMsINC code: MMs02825450

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

OC(CN1CCC(N(C(=O)CC)c2ccccc2)CC1)c1ccccc1

InChI:

InChI=1/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,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)=144.653 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -3.70574	SlogP: 3.7231	Reactive groups: 0

Topological Properties
Globularity: 0.0578962	Sterimol/B1: 2.53206	Sterimol/B2: 3.4512	Sterimol/B3: 3.90659
Sterimol/B4: 9.77983	Sterimol/L: 17.5661

Surface and Volume Properties
Accessible surface: 637.003	Positive charged surface: 409.319	Negative charged surface: 227.684	Volume: 362
Hydrophobic surface: 555.749	Hydrophilic surface: 81.254

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

MMs02825451
PUBCHEM-ZINC01850153