MMsINC Database Search


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MMsINC code: MMs02224364

Type: Neutral
Formula: C₁₇H₂₂N₆

SMILES:

n1c(NC(C)C)c2c(nc1NC(C)C)n(nc2)-c1ccccc1

InChI:

InChI=1/C17H22N6/c1-11(2)19-15-14-10-18-23(13-8-6-5-7-9-13)16(14)22-17(21-15)20-12(3)4/h5-12H,1-4H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5616 kcal/mol

Physical Properties
Molecular Weight: 310.405 g/mol	logS: -4.86759	SlogP: 3.4561	Reactive groups: 0

Topological Properties
Globularity: 0.067142	Sterimol/B1: 2.09069	Sterimol/B2: 3.91859	Sterimol/B3: 5.01125
Sterimol/B4: 7.72959	Sterimol/L: 15.5837

Surface and Volume Properties
Accessible surface: 589.233	Positive charged surface: 397.788	Negative charged surface: 185.475	Volume: 318.5
Hydrophobic surface: 450.044	Hydrophilic surface: 139.189

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.