MMsINC Database Search


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MMsINC code: MMs00622996

Type: Neutral
Formula: C₁₉H₁₉NO

SMILES:

O=C(N1CCc2c(C1)cccc2)C1CC1c1ccccc1

InChI:

InChI=1/C19H19NO/c21-19(18-12-17(18)15-7-2-1-3-8-15)20-11-10-14-6-4-5-9-16(14)13-20/h1-9,17-18H,10-13H2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7275 kcal/mol

Physical Properties
Molecular Weight: 277.367 g/mol	logS: -3.41991	SlogP: 3.64137	Reactive groups: 0

Topological Properties
Globularity: 0.100887	Sterimol/B1: 2.81621	Sterimol/B2: 3.69887	Sterimol/B3: 3.98714
Sterimol/B4: 6.46234	Sterimol/L: 15.0484

Surface and Volume Properties
Accessible surface: 527.014	Positive charged surface: 332.366	Negative charged surface: 194.647	Volume: 287.5
Hydrophobic surface: 498.472	Hydrophilic surface: 28.542

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.