MMsINC Database Search


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MMsINC code: MMs01896171

Type: Neutral
Formula: C₂₁H₂₃N₅O₂

SMILES:

O(C)c1ccc(OC)cc1\C=N\Nc1nc(nc(c1)C)NCc1ccccc1

InChI:

InChI=1/C21H23N5O2/c1-15-11-20(25-21(24-15)22-13-16-7-5-4-6-8-16)26-23-14-17-12-18(27-2)9-10-19(17)28-3/h4-12,14H,13H2,1-3H3,(H2,22,24,25,26)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2146 kcal/mol

Physical Properties
Molecular Weight: 377.448 g/mol	logS: -4.80128	SlogP: 4.12672	Reactive groups: 0

Topological Properties
Globularity: 0.0351706	Sterimol/B1: 2.33196	Sterimol/B2: 3.61502	Sterimol/B3: 3.6213
Sterimol/B4: 11.879	Sterimol/L: 17.1337

Surface and Volume Properties
Accessible surface: 672.561	Positive charged surface: 475.51	Negative charged surface: 197.052	Volume: 374.125
Hydrophobic surface: 560.08	Hydrophilic surface: 112.481

Pharmacophoric Properties
Hydrogen bond donors: 2	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.