MMsINC Database Search


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MMsINC code: MMs02907024

Type: Neutral
Formula: C₂₂H₂₄N₄

SMILES:

n1cnc(Nc2ccc(N3CCC(CC3)C)cc2)cc1-c1ccccc1

InChI:

InChI=1/C22H24N4/c1-17-11-13-26(14-12-17)20-9-7-19(8-10-20)25-22-15-21(23-16-24-22)18-5-3-2-4-6-18/h2-10,15-17H,11-14H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.198 kcal/mol

Physical Properties
Molecular Weight: 344.462 g/mol	logS: -5.81128	SlogP: 5.1235	Reactive groups: 0

Topological Properties
Globularity: 0.0214021	Sterimol/B1: 3.15894	Sterimol/B2: 3.40182	Sterimol/B3: 3.52575
Sterimol/B4: 5.45173	Sterimol/L: 21.3332

Surface and Volume Properties
Accessible surface: 632.648	Positive charged surface: 428.187	Negative charged surface: 199.282	Volume: 355.375
Hydrophobic surface: 527.512	Hydrophilic surface: 105.136

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.