MMsINC Database Search


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MMsINC code: MMs00289204

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O(CCCNC(=O)c1ccc(cc1)CN1CCc2c(C1)cccc2)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0588 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -4.02585	SlogP: 3.93407	Reactive groups: 0

Topological Properties
Globularity: 0.0345784	Sterimol/B1: 2.78276	Sterimol/B2: 4.20997	Sterimol/B3: 4.45896
Sterimol/B4: 6.84165	Sterimol/L: 21.0903

Surface and Volume Properties
Accessible surface: 688.934	Positive charged surface: 490.2	Negative charged surface: 198.735	Volume: 369.5
Hydrophobic surface: 606.934	Hydrophilic surface: 82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00289205
ASINEX-ZINC03628528