MMsINC Database Search


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MMsINC code: MMs00921347

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)C2C1C1CC2CC1

InChI:

InChI=1/C16H17NO2/c18-15-13-11-6-7-12(8-11)14(13)16(19)17(15)9-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2/t11-,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.691 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.47013	SlogP: 2.4841	Reactive groups: 0

Topological Properties
Globularity: 0.200972	Sterimol/B1: 2.46042	Sterimol/B2: 3.88616	Sterimol/B3: 4.09961
Sterimol/B4: 5.51557	Sterimol/L: 12.5599

Surface and Volume Properties
Accessible surface: 458.885	Positive charged surface: 288.154	Negative charged surface: 170.731	Volume: 249.25
Hydrophobic surface: 388.246	Hydrophilic surface: 70.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.