MMsINC Database Search


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MMsINC code: MMs01341383

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)N(C)C1CCCCC1)=O

InChI:

InChI=1/C19H22N2O4/c1-21(13-7-3-2-4-8-13)18(23)12-25-19(24)15-11-17(22)20-16-10-6-5-9-14(15)16/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9257 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.17067	SlogP: 2.3564	Reactive groups: 0

Topological Properties
Globularity: 0.0376385	Sterimol/B1: 2.39495	Sterimol/B2: 3.43023	Sterimol/B3: 3.8494
Sterimol/B4: 7.88111	Sterimol/L: 17.4158

Surface and Volume Properties
Accessible surface: 591.235	Positive charged surface: 387.61	Negative charged surface: 203.625	Volume: 326.5
Hydrophobic surface: 457.748	Hydrophilic surface: 133.487

Pharmacophoric Properties
Hydrogen bond donors: 1	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.