MMsINC Database Search


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MMsINC code: MMs01742931

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O=C1N(c2c(cccc2)C(=C1)C)CCC(=O)C

InChI:

InChI=1/C14H15NO2/c1-10-9-14(17)15(8-7-11(2)16)13-6-4-3-5-12(10)13/h3-6,9H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4705 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.66023	SlogP: 2.4156	Reactive groups: 1

Topological Properties
Globularity: 0.0713936	Sterimol/B1: 2.77287	Sterimol/B2: 3.25843	Sterimol/B3: 3.62138
Sterimol/B4: 6.70662	Sterimol/L: 13.444

Surface and Volume Properties
Accessible surface: 450.58	Positive charged surface: 261.952	Negative charged surface: 188.628	Volume: 230.125
Hydrophobic surface: 378.014	Hydrophilic surface: 72.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.