MMsINC Database Search


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MMsINC code: MMs03758683

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5355 kcal/mol

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

Topological Properties
Globularity: 0.155511	Sterimol/B1: 2.12031	Sterimol/B2: 3.74775	Sterimol/B3: 4.07643
Sterimol/B4: 11.0061	Sterimol/L: 13.7635

Surface and Volume Properties
Accessible surface: 566.276	Positive charged surface: 393.709	Negative charged surface: 172.567	Volume: 288.25
Hydrophobic surface: 486.81	Hydrophilic surface: 79.466

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.