MMsINC Database Search


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MMsINC code: MMs02518880

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(C(=O)C(\N=C/c1ccccc1)CCC1CCC=C1)C

InChI:

InChI=1/C17H21NO2/c1-20-17(19)16(12-11-14-7-5-6-8-14)18-13-15-9-3-2-4-10-15/h2-5,7,9-10,13-14,16H,6,8,11-12H2,1H3/b18-13-/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.789 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.73265	SlogP: 3.3935	Reactive groups: 0

Topological Properties
Globularity: 0.147927	Sterimol/B1: 2.13952	Sterimol/B2: 3.04632	Sterimol/B3: 5.20482
Sterimol/B4: 8.48424	Sterimol/L: 14.5762

Surface and Volume Properties
Accessible surface: 548.237	Positive charged surface: 377.849	Negative charged surface: 170.388	Volume: 284
Hydrophobic surface: 461.316	Hydrophilic surface: 86.921

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

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.