MMsINC Database Search


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MMsINC code: MMs01979796

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O(C)c1cc(Nc2nc(nc3n(ncc23)CCc2ccccc2)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2559 kcal/mol

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

Topological Properties
Globularity: 0.0197079	Sterimol/B1: 1.97809	Sterimol/B2: 2.77517	Sterimol/B3: 3.33777
Sterimol/B4: 7.76087	Sterimol/L: 19.7931

Surface and Volume Properties
Accessible surface: 654.237	Positive charged surface: 447.347	Negative charged surface: 201.493	Volume: 355.875
Hydrophobic surface: 589.891	Hydrophilic surface: 64.346

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.