MMsINC Database Search


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MMsINC code: MMs00401955

Type: Neutral
Formula: C₁₉H₂₁N₅O₂

SMILES:

O=C(C)c1cc(NC(=O)NCCn2c3ncccc3nc2CC)ccc1

InChI:

InChI=1/C19H21N5O2/c1-3-17-23-16-8-5-9-20-18(16)24(17)11-10-21-19(26)22-15-7-4-6-14(12-15)13(2)25/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0022 kcal/mol

Physical Properties
Molecular Weight: 351.41 g/mol	logS: -4.02149	SlogP: 3.28437	Reactive groups: 0

Topological Properties
Globularity: 0.0886735	Sterimol/B1: 2.31025	Sterimol/B2: 3.22736	Sterimol/B3: 4.942
Sterimol/B4: 8.14039	Sterimol/L: 17.5737

Surface and Volume Properties
Accessible surface: 633.933	Positive charged surface: 414.261	Negative charged surface: 219.672	Volume: 338.25
Hydrophobic surface: 473.536	Hydrophilic surface: 160.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.