MMsINC Database Search


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MMsINC code: MMs00178155

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)N1CC(CCC1)C(OCC)=O

InChI:

InChI=1/C19H22N2O4/c1-3-24-19(23)15-5-4-10-21(12-15)18(22)16-11-17(25-20-16)14-8-6-13(2)7-9-14/h6-9,11,15H,3-5,10,12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0221 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.13763	SlogP: 3.06532	Reactive groups: 0

Topological Properties
Globularity: 0.0159162	Sterimol/B1: 1.969	Sterimol/B2: 3.09665	Sterimol/B3: 3.13877
Sterimol/B4: 7.86023	Sterimol/L: 20.5554

Surface and Volume Properties
Accessible surface: 630.389	Positive charged surface: 412.568	Negative charged surface: 217.822	Volume: 330.125
Hydrophobic surface: 521.003	Hydrophilic surface: 109.386

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.