MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00473631

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C(=O)C(NC(=O)Nc1ccc(NC(=O)C)cc1)Cc1ccccc1)C

InChI:

InChI=1/C19H21N3O4/c1-13(23)20-15-8-10-16(11-9-15)21-19(25)22-17(18(24)26-2)12-14-6-4-3-5-7-14/h3-11,17H,12H2,1-2H3,(H,20,23)(H2,21,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7691 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.87518	SlogP: 2.55077	Reactive groups: 0

Topological Properties
Globularity: 0.0670658	Sterimol/B1: 3.13498	Sterimol/B2: 4.50429	Sterimol/B3: 6.29235
Sterimol/B4: 6.67989	Sterimol/L: 16.6754

Surface and Volume Properties
Accessible surface: 650.006	Positive charged surface: 418.666	Negative charged surface: 231.34	Volume: 338.625
Hydrophobic surface: 521.166	Hydrophilic surface: 128.84

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.