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MMsINC code: MMs01347253

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)CNC(C)c1ccccc1

InChI:

InChI=1/C22H28N2O/c1-18(21-10-6-3-7-11-21)23-17-22(25)24-14-12-20(13-15-24)16-19-8-4-2-5-9-19/h2-11,18,20,23H,12-17H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3165 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -4.2907	SlogP: 3.91397	Reactive groups: 0

Topological Properties
Globularity: 0.062412	Sterimol/B1: 2.04513	Sterimol/B2: 4.33044	Sterimol/B3: 5.72401
Sterimol/B4: 5.86558	Sterimol/L: 19.3884

Surface and Volume Properties
Accessible surface: 647.072	Positive charged surface: 418.536	Negative charged surface: 228.536	Volume: 360.375
Hydrophobic surface: 585.153	Hydrophilic surface: 61.919

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

MMs01347254
ENAMINE-ZINC03279676