MMsINC Database Search


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MMsINC code: MMs00504386

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(Nc1cc(N2CCCC2)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O/c1-14-7-9-15(10-8-14)18(21)19-16-5-4-6-17(13-16)20-11-2-3-12-20/h4-10,13H,2-3,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.543 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.30858	SlogP: 3.84752	Reactive groups: 0

Topological Properties
Globularity: 0.0295376	Sterimol/B1: 2.86586	Sterimol/B2: 3.11659	Sterimol/B3: 3.14635
Sterimol/B4: 6.51833	Sterimol/L: 17.685

Surface and Volume Properties
Accessible surface: 547.342	Positive charged surface: 353.29	Negative charged surface: 194.052	Volume: 288.625
Hydrophobic surface: 493.981	Hydrophilic surface: 53.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.