MMsINC Database Search


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MMsINC code: MMs03714605

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O=C1NC(=O)C(=C1c1c2c(n(OCC)c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H17N3O3/c1-2-28-25-12-16(14-8-4-6-10-18(14)25)20-19(21(26)24-22(20)27)15-11-23-17-9-5-3-7-13(15)17/h3-12,23H,2H2,1H3,(H,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7544 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -5.29386	SlogP: 3.1383	Reactive groups: 1

Topological Properties
Globularity: 0.286032	Sterimol/B1: 2.09241	Sterimol/B2: 3.85348	Sterimol/B3: 5.67233
Sterimol/B4: 10.1982	Sterimol/L: 14.0747

Surface and Volume Properties
Accessible surface: 626.86	Positive charged surface: 355.768	Negative charged surface: 267.228	Volume: 347.875
Hydrophobic surface: 423.3	Hydrophilic surface: 203.56

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