MMsINC Database Search


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MMsINC code: MMs03449212

Type: Neutral
Formula: C₂₂H₂₆N₄

SMILES:

n1c(Nc2c(cc(cc2C)C)C)ccnc1Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C22H26N4/c1-13-9-15(3)20(16(4)10-13)24-19-7-8-23-22(25-19)26-21-17(5)11-14(2)12-18(21)6/h7-12H,1-6H3,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5941 kcal/mol

Physical Properties
Molecular Weight: 346.478 g/mol	logS: -6.0311	SlogP: 5.81432	Reactive groups: 0

Topological Properties
Globularity: 0.154583	Sterimol/B1: 2.23863	Sterimol/B2: 4.35165	Sterimol/B3: 5.04407
Sterimol/B4: 8.46049	Sterimol/L: 16.9118

Surface and Volume Properties
Accessible surface: 649.598	Positive charged surface: 424.052	Negative charged surface: 225.546	Volume: 368
Hydrophobic surface: 620.484	Hydrophilic surface: 29.114

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.