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MMsINC code: MMs00383033

Type: Neutral
Formula: C₂₂H₃₀N₂O₂

SMILES:

O(CC(O)CN1CCN(CC1)Cc1ccccc1)c1c(cccc1C)C

InChI:

InChI=1/C22H30N2O2/c1-18-7-6-8-19(2)22(18)26-17-21(25)16-24-13-11-23(12-14-24)15-20-9-4-3-5-10-20/h3-10,21,25H,11-17H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.079 kcal/mol

Physical Properties
Molecular Weight: 354.494 g/mol	logS: -3.26618	SlogP: 3.12734	Reactive groups: 0

Topological Properties
Globularity: 0.0405914	Sterimol/B1: 2.32321	Sterimol/B2: 3.48342	Sterimol/B3: 3.92873
Sterimol/B4: 7.25796	Sterimol/L: 20.5815

Surface and Volume Properties
Accessible surface: 665.631	Positive charged surface: 463.726	Negative charged surface: 201.905	Volume: 374.75
Hydrophobic surface: 618.302	Hydrophilic surface: 47.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00383034
ASINEX-ZINC04853584