MMsINC Database Search


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MMsINC code: MMs00814990

Type: Neutral
Formula: C₂₂H₂₄N₄

SMILES:

n1c2c(cccc2)c(\N=C/2\N(CCC\2)c2cc(ccc2)C)cc1N(C)C

InChI:

InChI=1/C22H24N4/c1-16-8-6-9-17(14-16)26-13-7-12-21(26)24-20-15-22(25(2)3)23-19-11-5-4-10-18(19)20/h4-6,8-11,14-15H,7,12-13H2,1-3H3/b24-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.206 kcal/mol

Physical Properties
Molecular Weight: 344.462 g/mol	logS: -4.93327	SlogP: 4.93962	Reactive groups: 0

Topological Properties
Globularity: 0.224483	Sterimol/B1: 2.46284	Sterimol/B2: 3.85248	Sterimol/B3: 7.33219
Sterimol/B4: 7.39243	Sterimol/L: 15.3172

Surface and Volume Properties
Accessible surface: 631.132	Positive charged surface: 446.954	Negative charged surface: 179.784	Volume: 359.875
Hydrophobic surface: 602.465	Hydrophilic surface: 28.667

Pharmacophoric Properties
Hydrogen bond donors: 0	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.