MMsINC Database Search


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MMsINC code: MMs02263400

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

OC1(CCCCC1N)C(=C)c1ccccc1

InChI:

InChI=1/C14H19NO/c1-11(12-7-3-2-4-8-12)14(16)10-6-5-9-13(14)15/h2-4,7-8,13,16H,1,5-6,9-10,15H2/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5762 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.309	SlogP: 2.3322	Reactive groups: 0

Topological Properties
Globularity: 0.224221	Sterimol/B1: 2.097	Sterimol/B2: 2.20609	Sterimol/B3: 5.25214
Sterimol/B4: 6.1162	Sterimol/L: 12.4458

Surface and Volume Properties
Accessible surface: 425.423	Positive charged surface: 285.247	Negative charged surface: 140.175	Volume: 232.875
Hydrophobic surface: 342.154	Hydrophilic surface: 83.269

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02263401
NCID-ZINC01613226