MMsINC Database Search


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MMsINC code: MMs02060269

Type: Neutral
Formula: C₂₁H₁₉N₃O₅

SMILES:

O1CCOc2c1cc(N1C=CN(CC(=O)NCc3ccccc3)C(=O)C1=O)cc2

InChI:

InChI=1/C21H19N3O5/c25-19(22-13-15-4-2-1-3-5-15)14-23-8-9-24(21(27)20(23)26)16-6-7-17-18(12-16)29-11-10-28-17/h1-9,12H,10-11,13-14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.827 kcal/mol

Physical Properties
Molecular Weight: 393.399 g/mol	logS: -3.92579	SlogP: 1.687	Reactive groups: 0

Topological Properties
Globularity: 0.0269472	Sterimol/B1: 3.40964	Sterimol/B2: 3.48129	Sterimol/B3: 4.00961
Sterimol/B4: 4.03211	Sterimol/L: 22.5431

Surface and Volume Properties
Accessible surface: 668.008	Positive charged surface: 420.695	Negative charged surface: 247.313	Volume: 356.5
Hydrophobic surface: 525.217	Hydrophilic surface: 142.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.