MMsINC Database Search


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MMsINC code: MMs00848975

Type: Neutral
Formula: C₁₉H₂₈N₂O

SMILES:

O=C(NC1CCCCC1)C(N1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C19H28N2O/c1-15-9-11-16(12-10-15)18(21-13-5-6-14-21)19(22)20-17-7-3-2-4-8-17/h9-12,17-18H,2-8,13-14H2,1H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0729 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -3.92634	SlogP: 3.67632	Reactive groups: 0

Topological Properties
Globularity: 0.115774	Sterimol/B1: 2.11741	Sterimol/B2: 3.35274	Sterimol/B3: 3.94738
Sterimol/B4: 10.9629	Sterimol/L: 14.0374

Surface and Volume Properties
Accessible surface: 586.585	Positive charged surface: 443.073	Negative charged surface: 143.512	Volume: 324.625
Hydrophobic surface: 565.362	Hydrophilic surface: 21.223

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

MMs00848976
CHEMDIV-ZINC00270363