MMsINC Database Search


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MMsINC code: MMs00112040

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NC(CCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19NO/c1-2-9-16(14-10-5-3-6-11-14)18-17(19)15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4398 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.34311	SlogP: 4.0533	Reactive groups: 0

Topological Properties
Globularity: 0.117843	Sterimol/B1: 2.23363	Sterimol/B2: 2.52457	Sterimol/B3: 4.58468
Sterimol/B4: 8.4312	Sterimol/L: 14.0488

Surface and Volume Properties
Accessible surface: 517.286	Positive charged surface: 304.784	Negative charged surface: 212.502	Volume: 269.875
Hydrophobic surface: 470.453	Hydrophilic surface: 46.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.