MMsINC Database Search


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MMsINC code: MMs03307412

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(N(CC)CC)\C=C(\C)/c1ccccc1

InChI:

InChI=1/C14H19NO/c1-4-15(5-2)14(16)11-12(3)13-9-7-6-8-10-13/h6-11H,4-5H2,1-3H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6431 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.91566	SlogP: 2.9583	Reactive groups: 0

Topological Properties
Globularity: 0.160651	Sterimol/B1: 2.91107	Sterimol/B2: 3.50388	Sterimol/B3: 4.45316
Sterimol/B4: 6.34502	Sterimol/L: 11.5781

Surface and Volume Properties
Accessible surface: 464.413	Positive charged surface: 317.562	Negative charged surface: 146.852	Volume: 240.5
Hydrophobic surface: 415.64	Hydrophilic surface: 48.773

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.