MMsINC Database Search


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MMsINC code: MMs03842455

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1cccc(\C=N\c2cc(ccc2C)-c2[nH]c3c(n2)cccc3)c1O

InChI:

InChI=1/C22H19N3O2/c1-14-10-11-15(22-24-17-7-3-4-8-18(17)25-22)12-19(14)23-13-16-6-5-9-20(27-2)21(16)26/h3-13,26H,1-2H3,(H,24,25)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8954 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.26388	SlogP: 5.00312	Reactive groups: 0

Topological Properties
Globularity: 0.0339265	Sterimol/B1: 2.36541	Sterimol/B2: 3.42837	Sterimol/B3: 3.7656
Sterimol/B4: 9.24642	Sterimol/L: 19.4473

Surface and Volume Properties
Accessible surface: 642.61	Positive charged surface: 418.854	Negative charged surface: 223.756	Volume: 349.75
Hydrophobic surface: 559.504	Hydrophilic surface: 83.106

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.