MMsINC Database Search


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MMsINC code: MMs02218963

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(CCOC)c1cc2c(ncnc2Nc2cc(ccc2)C#C)cc1OCCOC

InChI:

InChI=1/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.236 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -5.34425	SlogP: 3.40511	Reactive groups: 0

Topological Properties
Globularity: 0.0373236	Sterimol/B1: 2.46953	Sterimol/B2: 2.56149	Sterimol/B3: 4.54627
Sterimol/B4: 10.0458	Sterimol/L: 19.1338

Surface and Volume Properties
Accessible surface: 741.822	Positive charged surface: 537.661	Negative charged surface: 198.193	Volume: 384.625
Hydrophobic surface: 645.818	Hydrophilic surface: 96.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.