MMsINC Database Search


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MMsINC code: MMs00267186

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)CCCCC

InChI:

InChI=1/C22H28N2O/c1-3-4-6-15-22(25)24-17(2)16-20(19-13-9-10-14-21(19)24)23-18-11-7-5-8-12-18/h5,7-14,17,20,23H,3-4,6,15-16H2,1-2H3/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.732 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -5.47795	SlogP: 5.6408	Reactive groups: 0

Topological Properties
Globularity: 0.0374303	Sterimol/B1: 3.67378	Sterimol/B2: 3.85801	Sterimol/B3: 4.05629
Sterimol/B4: 6.46765	Sterimol/L: 20.0268

Surface and Volume Properties
Accessible surface: 625.995	Positive charged surface: 417.08	Negative charged surface: 208.915	Volume: 352.25
Hydrophobic surface: 550.577	Hydrophilic surface: 75.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.