MMsINC Database Search


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MMsINC code: MMs00060082

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(N1CCCc2c1cccc2)c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H20N2O/c1-19(2)16-11-9-15(10-12-16)18(21)20-13-5-7-14-6-3-4-8-17(14)20/h3-4,6,8-12H,5,7,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.821 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.56193	SlogP: 3.34557	Reactive groups: 0

Topological Properties
Globularity: 0.0507683	Sterimol/B1: 2.6048	Sterimol/B2: 3.65064	Sterimol/B3: 4.09922
Sterimol/B4: 5.26056	Sterimol/L: 16.4221

Surface and Volume Properties
Accessible surface: 522.37	Positive charged surface: 371.272	Negative charged surface: 151.099	Volume: 287
Hydrophobic surface: 498.781	Hydrophilic surface: 23.589

Pharmacophoric Properties
Hydrogen bond donors: 0	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.