MMsINC Database Search


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MMsINC code: MMs03729686

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

O(CC)C(=O)N1CCN(CC1)C(=O)Nc1c2ncccc2c2ncccc2c1

InChI:

InChI=1/C20H21N5O3/c1-2-28-20(27)25-11-9-24(10-12-25)19(26)23-16-13-14-5-3-7-21-17(14)15-6-4-8-22-18(15)16/h3-8,13H,2,9-12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0452 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -3.11873	SlogP: 3.089	Reactive groups: 0

Topological Properties
Globularity: 0.0174877	Sterimol/B1: 2.58794	Sterimol/B2: 3.94341	Sterimol/B3: 4.54643
Sterimol/B4: 6.34277	Sterimol/L: 19.9338

Surface and Volume Properties
Accessible surface: 649.729	Positive charged surface: 480.041	Negative charged surface: 158.879	Volume: 352.875
Hydrophobic surface: 529.893	Hydrophilic surface: 119.836

Pharmacophoric Properties
Hydrogen bond donors: 1	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.