MMsINC Database Search


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MMsINC code: MMs02214203

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=C(N1CCCc2c1cccc2)C(C)=C

InChI:

InChI=1/C13H15NO/c1-10(2)13(15)14-9-5-7-11-6-3-4-8-12(11)14/h3-4,6,8H,1,5,7,9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.298 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.3798	SlogP: 2.54187	Reactive groups: 0

Topological Properties
Globularity: 0.0513399	Sterimol/B1: 2.33039	Sterimol/B2: 3.5435	Sterimol/B3: 4.11686
Sterimol/B4: 5.20664	Sterimol/L: 12.3257

Surface and Volume Properties
Accessible surface: 406.13	Positive charged surface: 250.507	Negative charged surface: 155.622	Volume: 207.75
Hydrophobic surface: 346.337	Hydrophilic surface: 59.793

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

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.