MMsINC Database Search


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MMsINC code: MMs01979793

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O(C)c1ccc(Nc2nc(nc3n(ncc23)CCc2ccccc2)C)cc1

InChI:

InChI=1/C21H21N5O/c1-15-23-20(25-17-8-10-18(27-2)11-9-17)19-14-22-26(21(19)24-15)13-12-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9395 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -5.03259	SlogP: 4.39599	Reactive groups: 0

Topological Properties
Globularity: 0.0174756	Sterimol/B1: 1.969	Sterimol/B2: 2.88863	Sterimol/B3: 3.11648
Sterimol/B4: 7.80292	Sterimol/L: 20.9373

Surface and Volume Properties
Accessible surface: 655.047	Positive charged surface: 447.492	Negative charged surface: 202.159	Volume: 355.375
Hydrophobic surface: 589.453	Hydrophilic surface: 65.594

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.