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MMsINC code: MMs00961248

Type: Ionized
Formula: C₂₂H₂₀N₅O₂-

SMILES:

O=C([O-])c1cc(Nc2nc3c(nc2-n2nc(cc2C)C)cc(cc3)C)c(cc1)C

InChI:

InChI=1/C22H21N5O2/c1-12-5-8-17-19(9-12)25-21(27-15(4)10-14(3)26-27)20(23-17)24-18-11-16(22(28)29)7-6-13(18)2/h5-11H,1-4H3,(H,23,24)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.552 kcal/mol

Physical Properties
Molecular Weight: 386.435 g/mol	logS: -4.57185	SlogP: 3.15628	Reactive groups: 0

Topological Properties
Globularity: 0.020097	Sterimol/B1: 2.78285	Sterimol/B2: 2.86007	Sterimol/B3: 6.71787
Sterimol/B4: 8.13206	Sterimol/L: 15.4591

Surface and Volume Properties
Accessible surface: 626.171	Positive charged surface: 359.306	Negative charged surface: 266.865	Volume: 369.125
Hydrophobic surface: 490.191	Hydrophilic surface: 135.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00961247
CHEMDIV-ZINC04885554