MMsINC Database Search


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MMsINC code: MMs02035825

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)CCNC(CC(=O)Nc1ccccc1)C(O)=O

InChI:

InChI=1/C19H22N2O4/c1-25-16-9-7-14(8-10-16)11-12-20-17(19(23)24)13-18(22)21-15-5-3-2-4-6-15/h2-10,17,20H,11-13H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.044 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.11142	SlogP: 2.30927	Reactive groups: 0

Topological Properties
Globularity: 0.0421872	Sterimol/B1: 2.65382	Sterimol/B2: 4.0392	Sterimol/B3: 4.34641
Sterimol/B4: 8.04338	Sterimol/L: 18.7166

Surface and Volume Properties
Accessible surface: 641.475	Positive charged surface: 424.507	Negative charged surface: 216.968	Volume: 332.75
Hydrophobic surface: 502.061	Hydrophilic surface: 139.414

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.