MMsINC Database Search


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MMsINC code: MMs00859983

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1OC)C(Oc1cc(Nc2ncnc3c2cccc3)ccc1)=O

InChI:

InChI=1/C23H19N3O4/c1-28-20-11-10-15(12-21(20)29-2)23(27)30-17-7-5-6-16(13-17)26-22-18-8-3-4-9-19(18)24-14-25-22/h3-14H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.538 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -6.28082	SlogP: 4.6098	Reactive groups: 0

Topological Properties
Globularity: 0.0978615	Sterimol/B1: 2.10308	Sterimol/B2: 3.5887	Sterimol/B3: 7.42052
Sterimol/B4: 8.59898	Sterimol/L: 18.874

Surface and Volume Properties
Accessible surface: 681.316	Positive charged surface: 454.151	Negative charged surface: 222.055	Volume: 372.125
Hydrophobic surface: 565.544	Hydrophilic surface: 115.772

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.