MMsINC Database Search


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MMsINC code: MMs01474487

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)N2CCCCC2C)=O)c1C

InChI:

InChI=1/C19H22N2O4/c1-13-8-6-7-11-21(13)16(22)12-24-19(23)17-14(2)25-20-18(17)15-9-4-3-5-10-15/h3-5,9-10,13H,6-8,11-12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.436 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.26947	SlogP: 3.20782	Reactive groups: 0

Topological Properties
Globularity: 0.0976343	Sterimol/B1: 2.34196	Sterimol/B2: 4.27502	Sterimol/B3: 4.4174
Sterimol/B4: 10.0635	Sterimol/L: 16.1612

Surface and Volume Properties
Accessible surface: 604.595	Positive charged surface: 371.785	Negative charged surface: 232.81	Volume: 328.25
Hydrophobic surface: 510.076	Hydrophilic surface: 94.519

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.