MMsINC Database Search


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MMsINC code: MMs01542729

Type: Neutral
Formula: C₂₀H₂₂N₆O

SMILES:

O=C(Nc1ccc(N2CCCCC2)cc1)Cn1nc(nn1)-c1ccccc1

InChI:

InChI=1/C20H22N6O/c27-19(15-26-23-20(22-24-26)16-7-3-1-4-8-16)21-17-9-11-18(12-10-17)25-13-5-2-6-14-25/h1,3-4,7-12H,2,5-6,13-15H2,(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.689 kcal/mol

Physical Properties
Molecular Weight: 362.437 g/mol	logS: -4.59312	SlogP: 3.2355	Reactive groups: 0

Topological Properties
Globularity: 0.0318327	Sterimol/B1: 2.33614	Sterimol/B2: 3.46398	Sterimol/B3: 3.84989
Sterimol/B4: 7.30683	Sterimol/L: 20.32

Surface and Volume Properties
Accessible surface: 654.064	Positive charged surface: 416.59	Negative charged surface: 237.474	Volume: 348.125
Hydrophobic surface: 538.028	Hydrophilic surface: 116.036

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.