MMsINC Database Search


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MMsINC code: MMs01636638

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C)c1cc(NC(=O)CN(C(=O)CNC(=O)c2ccccc2)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.172 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.6444	SlogP: 1.5221	Reactive groups: 0

Topological Properties
Globularity: 0.0394152	Sterimol/B1: 2.41536	Sterimol/B2: 2.589	Sterimol/B3: 4.3854
Sterimol/B4: 7.76897	Sterimol/L: 21.3284

Surface and Volume Properties
Accessible surface: 649.865	Positive charged surface: 431.79	Negative charged surface: 218.075	Volume: 342.375
Hydrophobic surface: 524.15	Hydrophilic surface: 125.715

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.