MMsINC Database Search


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MMsINC code: MMs01958776

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O=C1n2c3c(nc(cc3c3c2cccc3)C(=O)NCCOC)-c2c1cccc2

InChI:

InChI=1/C22H17N3O3/c1-28-11-10-23-21(26)17-12-16-13-6-4-5-9-18(13)25-20(16)19(24-17)14-7-2-3-8-15(14)22(25)27/h2-9,12H,10-11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2509 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -5.50391	SlogP: 3.2346	Reactive groups: 0

Topological Properties
Globularity: 0.0136786	Sterimol/B1: 2.43519	Sterimol/B2: 3.57552	Sterimol/B3: 5.83845
Sterimol/B4: 6.92659	Sterimol/L: 17.5907

Surface and Volume Properties
Accessible surface: 628.407	Positive charged surface: 380.491	Negative charged surface: 230.598	Volume: 345.5
Hydrophobic surface: 524.641	Hydrophilic surface: 103.766

Pharmacophoric Properties
Hydrogen bond donors: 1	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.