MMsINC Database Search


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MMsINC code: MMs00082055

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(N1CCCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H15NO/c18-16(14-8-2-1-3-9-14)17-12-6-10-13-7-4-5-11-15(13)17/h1-5,7-9,11H,6,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4661 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.63452	SlogP: 3.27957	Reactive groups: 0

Topological Properties
Globularity: 0.0681255	Sterimol/B1: 3.07924	Sterimol/B2: 3.27885	Sterimol/B3: 4.59598
Sterimol/B4: 4.64397	Sterimol/L: 14.1527

Surface and Volume Properties
Accessible surface: 449.953	Positive charged surface: 270.802	Negative charged surface: 179.151	Volume: 240.875
Hydrophobic surface: 426.36	Hydrophilic surface: 23.593

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.