MMsINC Database Search


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MMsINC code: MMs00063858

Type: Neutral
Formula: C₂₁H₂₄N₄

SMILES:

n1c(nc(Nc2cc(C)c(cc2)C)cc1Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C21H24N4/c1-13-6-8-18(10-15(13)3)24-20-12-21(23-17(5)22-20)25-19-9-7-14(2)16(4)11-19/h6-12H,1-5H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3391 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -6.03887	SlogP: 5.5059	Reactive groups: 0

Topological Properties
Globularity: 0.0252789	Sterimol/B1: 3.06173	Sterimol/B2: 3.20054	Sterimol/B3: 3.859
Sterimol/B4: 5.5256	Sterimol/L: 19.1572

Surface and Volume Properties
Accessible surface: 632.707	Positive charged surface: 405.157	Negative charged surface: 227.551	Volume: 348.125
Hydrophobic surface: 566.461	Hydrophilic surface: 66.246

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.