MMsINC Database Search


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MMsINC code: MMs03347838

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

O(C)c1c2NC(C)=C(CCC)C(=O)c2ccc1

InChI:

InChI=1/C14H17NO2/c1-4-6-10-9(2)15-13-11(14(10)16)7-5-8-12(13)17-3/h5,7-8H,4,6H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1654 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -3.31159	SlogP: 3.3775	Reactive groups: 1

Topological Properties
Globularity: 0.0397794	Sterimol/B1: 2.45394	Sterimol/B2: 3.41981	Sterimol/B3: 4.47439
Sterimol/B4: 4.95564	Sterimol/L: 13.7922

Surface and Volume Properties
Accessible surface: 459.913	Positive charged surface: 318.156	Negative charged surface: 141.757	Volume: 234.75
Hydrophobic surface: 385.879	Hydrophilic surface: 74.034

Pharmacophoric Properties
Hydrogen bond donors: 1	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.