MMsINC Database Search


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MMsINC code: MMs03517618

Type: Neutral
Formula: C₂₂H₂₀N₅O₂+

SMILES:

O(C)c1cc(ccc1OC)-c1c2c([n+]([nH]c2C)-c2ccccc2)nc(N)c1C#N

InChI:

InChI=1/C22H19N5O2/c1-13-19-20(14-9-10-17(28-2)18(11-14)29-3)16(12-23)21(24)25-22(19)27(26-13)15-7-5-4-6-8-15/h4-11H,1-3H3,(H2,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.37 kcal/mol

Physical Properties
Molecular Weight: 386.435 g/mol	logS: -6.5636	SlogP: 3.2861	Reactive groups: 0

Topological Properties
Globularity: 0.0837738	Sterimol/B1: 2.52325	Sterimol/B2: 3.53778	Sterimol/B3: 4.51759
Sterimol/B4: 7.87464	Sterimol/L: 18.2647

Surface and Volume Properties
Accessible surface: 652.142	Positive charged surface: 446.373	Negative charged surface: 199.867	Volume: 368.875
Hydrophobic surface: 472.193	Hydrophilic surface: 179.949

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
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.