MMsINC Database Search


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MMsINC code: MMs00416456

Type: Neutral
Formula: C₁₉H₂₈N₂O₃

SMILES:

O(C)c1ccc(cc1)C1(O)CCN(CC1)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H28N2O3/c1-24-17-9-7-15(8-10-17)19(23)11-13-21(14-12-19)18(22)20-16-5-3-2-4-6-16/h7-10,16,23H,2-6,11-14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6562 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -3.1376	SlogP: 3.3324	Reactive groups: 0

Topological Properties
Globularity: 0.0674125	Sterimol/B1: 2.14713	Sterimol/B2: 3.19859	Sterimol/B3: 4.46028
Sterimol/B4: 7.18425	Sterimol/L: 18.2211

Surface and Volume Properties
Accessible surface: 610.524	Positive charged surface: 464.851	Negative charged surface: 145.674	Volume: 335.25
Hydrophobic surface: 542.437	Hydrophilic surface: 68.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.