MMsINC Database Search


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MMsINC code: MMs02514038

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O=C1N2C(CCC2CCOCc2ccccc2)C(C(OC)=O)=C(N1)C

InChI:

InChI=1/C19H24N2O4/c1-13-17(18(22)24-2)16-9-8-15(21(16)19(23)20-13)10-11-25-12-14-6-4-3-5-7-14/h3-7,15-16H,8-12H2,1-2H3,(H,20,23)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0613 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.30836	SlogP: 2.8629	Reactive groups: 0

Topological Properties
Globularity: 0.0567098	Sterimol/B1: 2.52594	Sterimol/B2: 3.59392	Sterimol/B3: 4.494
Sterimol/B4: 7.30365	Sterimol/L: 18.9098

Surface and Volume Properties
Accessible surface: 628.235	Positive charged surface: 446.925	Negative charged surface: 181.309	Volume: 336.25
Hydrophobic surface: 531.719	Hydrophilic surface: 96.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.