MMsINC Database Search


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MMsINC code: MMs00809871

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O=C1N(C(C)c2ccccc2)C(=O)C2C1C1CC2CC1

InChI:

InChI=1/C17H19NO2/c1-10(11-5-3-2-4-6-11)18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h2-6,10,12-15H,7-9H2,1H3/t10-,12-,13+,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5756 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.79734	SlogP: 2.8742	Reactive groups: 0

Topological Properties
Globularity: 0.13103	Sterimol/B1: 2.11651	Sterimol/B2: 3.98886	Sterimol/B3: 4.3341
Sterimol/B4: 6.61249	Sterimol/L: 13.4329

Surface and Volume Properties
Accessible surface: 459.259	Positive charged surface: 286.392	Negative charged surface: 172.866	Volume: 265.875
Hydrophobic surface: 395.529	Hydrophilic surface: 63.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.