MMsINC Database Search


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MMsINC code: MMs02033212

Type: Neutral
Formula: C₁₈H₂₂N₆

SMILES:

n1c(Nc2ccccc2C)c2c(nc1N1CCCCC1)n(nc2)C

InChI:

InChI=1/C18H22N6/c1-13-8-4-5-9-15(13)20-16-14-12-19-23(2)17(14)22-18(21-16)24-10-6-3-7-11-24/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2072 kcal/mol

Physical Properties
Molecular Weight: 322.416 g/mol	logS: -4.60432	SlogP: 3.76482	Reactive groups: 0

Topological Properties
Globularity: 0.050734	Sterimol/B1: 2.86851	Sterimol/B2: 3.4755	Sterimol/B3: 6.23751
Sterimol/B4: 6.43616	Sterimol/L: 13.5143

Surface and Volume Properties
Accessible surface: 570.49	Positive charged surface: 429.213	Negative charged surface: 135.989	Volume: 320
Hydrophobic surface: 515.77	Hydrophilic surface: 54.72

Pharmacophoric Properties
Hydrogen bond donors: 1	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.