MMsINC Database Search


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MMsINC code: MMs00199390

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

o1c2c(nc1-c1cccc(-c3oc4c(n3)cc(cc4)C)c1N)cc(cc2)C

InChI:

InChI=1/C22H17N3O2/c1-12-6-8-18-16(10-12)24-21(26-18)14-4-3-5-15(20(14)23)22-25-17-11-13(2)7-9-19(17)27-22/h3-11H,23H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.468 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -8.68494	SlogP: 5.50204	Reactive groups: 0

Topological Properties
Globularity: 0.00330718	Sterimol/B1: 2.21415	Sterimol/B2: 2.65385	Sterimol/B3: 3.65938
Sterimol/B4: 6.96203	Sterimol/L: 20.3718

Surface and Volume Properties
Accessible surface: 621.319	Positive charged surface: 379.292	Negative charged surface: 242.028	Volume: 337.75
Hydrophobic surface: 523.655	Hydrophilic surface: 97.664

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.