MMsINC Database Search


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MMsINC code: MMs00820438

Type: Neutral
Formula: C₂₅H₃₉N₃O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)CN(CCCN(C)C)CCCN(C)C

InChI:

InChI=1/C25H39N3O2/c1-26(2)15-9-17-28(18-10-16-27(3)4)20-23-13-14-24(29-5)25(19-23)30-21-22-11-7-6-8-12-22/h6-8,11-14,19H,9-10,15-18,20-21H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.322 kcal/mol

Physical Properties
Molecular Weight: 413.606 g/mol	logS: -3.32431	SlogP: 4.5124	Reactive groups: 0

Topological Properties
Globularity: 0.184641	Sterimol/B1: 2.37687	Sterimol/B2: 3.51462	Sterimol/B3: 6.40716
Sterimol/B4: 13.0334	Sterimol/L: 17.5129

Surface and Volume Properties
Accessible surface: 818.065	Positive charged surface: 675.38	Negative charged surface: 142.686	Volume: 449.875
Hydrophobic surface: 788.587	Hydrophilic surface: 29.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules

MMs00820439
CHEMBRIDGE-ZINC04987603