MMsINC Database Search


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MMsINC code: MMs01626920

Type: Neutral
Formula: C₂₂H₂₃N₅O₃

SMILES:

O(C)c1cc(OC)ccc1N\C(=N\C(=O)c1ccccc1)\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C22H23N5O3/c1-14-12-15(2)24-21(23-14)27-22(26-20(28)16-8-6-5-7-9-16)25-18-11-10-17(29-3)13-19(18)30-4/h5-13H,1-4H3,(H2,23,24,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9765 kcal/mol

Physical Properties
Molecular Weight: 405.458 g/mol	logS: -5.73417	SlogP: 3.83104	Reactive groups: 0

Topological Properties
Globularity: 0.0664174	Sterimol/B1: 3.69384	Sterimol/B2: 4.21594	Sterimol/B3: 5.73714
Sterimol/B4: 8.70034	Sterimol/L: 16.6178

Surface and Volume Properties
Accessible surface: 687.718	Positive charged surface: 474.464	Negative charged surface: 213.254	Volume: 387.5
Hydrophobic surface: 595.288	Hydrophilic surface: 92.43

Pharmacophoric Properties
Hydrogen bond donors: 2	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.