MMsINC Database Search


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MMsINC code: MMs00917763

Type: Neutral
Formula: C₂₁H₂₂N₆

SMILES:

n12nc3nc(nc(c3c1N=C(C=C2C)C)-c1ccccc1)N1CCCCC1

InChI:

InChI=1/C21H22N6/c1-14-13-15(2)27-20(22-14)17-18(16-9-5-3-6-10-16)23-21(24-19(17)25-27)26-11-7-4-8-12-26/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.626 kcal/mol

Physical Properties
Molecular Weight: 358.449 g/mol	logS: -6.40928	SlogP: 4.4504	Reactive groups: 0

Topological Properties
Globularity: 0.0320435	Sterimol/B1: 2.7929	Sterimol/B2: 3.4563	Sterimol/B3: 6.3897
Sterimol/B4: 6.82845	Sterimol/L: 16.5815

Surface and Volume Properties
Accessible surface: 614.893	Positive charged surface: 403.964	Negative charged surface: 202.046	Volume: 351.625
Hydrophobic surface: 539.963	Hydrophilic surface: 74.93

Pharmacophoric Properties
Hydrogen bond donors: 0	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.