MMsINC Database Search


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MMsINC code: MMs01263906

Type: Neutral
Formula: C₂₁H₂₄N₄

SMILES:

n1c(N2CCCCC2)c2c(nc1Nc1cc(cc(c1)C)C)cccc2

InChI:

InChI=1/C21H24N4/c1-15-12-16(2)14-17(13-15)22-21-23-19-9-5-4-8-18(19)20(24-21)25-10-6-3-7-11-25/h4-5,8-9,12-14H,3,6-7,10-11H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2355 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -6.29714	SlogP: 4.98054	Reactive groups: 0

Topological Properties
Globularity: 0.067023	Sterimol/B1: 2.61364	Sterimol/B2: 4.81316	Sterimol/B3: 4.82544
Sterimol/B4: 6.51281	Sterimol/L: 16.3278

Surface and Volume Properties
Accessible surface: 608.007	Positive charged surface: 420.612	Negative charged surface: 183.91	Volume: 342.25
Hydrophobic surface: 553.607	Hydrophilic surface: 54.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.