MMsINC Database Search


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MMsINC code: MMs01465416

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

O=C(C)c1ccc(NC(=O)CC2CCCC2)cc1

InChI:

InChI=1/C15H19NO2/c1-11(17)13-6-8-14(9-7-13)16-15(18)10-12-4-2-3-5-12/h6-9,12H,2-5,10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1432 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -4.06721	SlogP: 3.408	Reactive groups: 0

Topological Properties
Globularity: 0.0479285	Sterimol/B1: 2.95473	Sterimol/B2: 3.5207	Sterimol/B3: 3.80097
Sterimol/B4: 4.06441	Sterimol/L: 16.7824

Surface and Volume Properties
Accessible surface: 503.262	Positive charged surface: 340.425	Negative charged surface: 162.837	Volume: 254.125
Hydrophobic surface: 425.439	Hydrophilic surface: 77.823

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.