MMsINC Database Search


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MMsINC code: MMs03409460

Type: Neutral
Formula: C₂₂H₃₀N₆

SMILES:

n1c(N)c2nc(N(C)c3cccc(CCCC)c3CCCC)ccc2nc1N

InChI:

InChI=1/C22H30N6/c1-4-6-9-15-10-8-12-18(16(15)11-7-5-2)28(3)19-14-13-17-20(26-19)21(23)27-22(24)25-17/h8,10,12-14H,4-7,9,11H2,1-3H3,(H4,23,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6111 kcal/mol

Physical Properties
Molecular Weight: 378.524 g/mol	logS: -6.98808	SlogP: 4.64224	Reactive groups: 0

Topological Properties
Globularity: 0.137232	Sterimol/B1: 3.3619	Sterimol/B2: 5.06624	Sterimol/B3: 5.52063
Sterimol/B4: 6.72264	Sterimol/L: 18.2322

Surface and Volume Properties
Accessible surface: 670.359	Positive charged surface: 495.796	Negative charged surface: 174.563	Volume: 393.875
Hydrophobic surface: 432.799	Hydrophilic surface: 237.56

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.