MMsINC Database Search


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MMsINC code: MMs01230864

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

O=C(N1CC(CCC1)C)\C=C\c1ccccc1

InChI:

InChI=1/C15H19NO/c1-13-6-5-11-16(12-13)15(17)10-9-14-7-3-2-4-8-14/h2-4,7-10,13H,5-6,11-12H2,1H3/b10-9+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2869 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -2.88676	SlogP: 2.9583	Reactive groups: 0

Topological Properties
Globularity: 0.0323142	Sterimol/B1: 2.55075	Sterimol/B2: 3.20592	Sterimol/B3: 3.59004
Sterimol/B4: 5.17546	Sterimol/L: 15.4861

Surface and Volume Properties
Accessible surface: 480.687	Positive charged surface: 310.056	Negative charged surface: 170.631	Volume: 248.375
Hydrophobic surface: 425.664	Hydrophilic surface: 55.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.