MMsINC Database Search


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MMsINC code: MMs02700075

Type: Neutral
Formula: C₂₂H₂₆N₄

SMILES:

n1c2cc(\N=C/c3ccc(N(C)C)cc3)ccc2n(c1)C1CCCCC1

InChI:

InChI=1/C22H26N4/c1-25(2)19-11-8-17(9-12-19)15-23-18-10-13-22-21(14-18)24-16-26(22)20-6-4-3-5-7-20/h8-16,20H,3-7H2,1-2H3/b23-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.868 kcal/mol

Physical Properties
Molecular Weight: 346.478 g/mol	logS: -5.02188	SlogP: 5.4536	Reactive groups: 0

Topological Properties
Globularity: 0.0863908	Sterimol/B1: 2.56774	Sterimol/B2: 3.34648	Sterimol/B3: 4.36791
Sterimol/B4: 8.72446	Sterimol/L: 15.3786

Surface and Volume Properties
Accessible surface: 609.533	Positive charged surface: 467.48	Negative charged surface: 142.053	Volume: 359.125
Hydrophobic surface: 551.587	Hydrophilic surface: 57.946

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.