MMsINC Database Search


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MMsINC code: MMs02817672

Type: Neutral
Formula: C₂₂H₂₂N₄

SMILES:

n12CCCc3c1c(nc2CCc1n2CCCc4c2c(n1)ccc4)ccc3

InChI:

InChI=1/C22H22N4/c1-5-15-7-3-13-25-19(23-17(9-1)21(15)25)11-12-20-24-18-10-2-6-16-8-4-14-26(20)22(16)18/h1-2,5-6,9-10H,3-4,7-8,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.104 kcal/mol

Physical Properties
Molecular Weight: 342.446 g/mol	logS: -4.31162	SlogP: 4.59628	Reactive groups: 0

Topological Properties
Globularity: 0.0276302	Sterimol/B1: 2.97666	Sterimol/B2: 3.30744	Sterimol/B3: 3.61966
Sterimol/B4: 6.44447	Sterimol/L: 17.3445

Surface and Volume Properties
Accessible surface: 603.258	Positive charged surface: 412.85	Negative charged surface: 190.409	Volume: 339.5
Hydrophobic surface: 553.321	Hydrophilic surface: 49.937

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: 0

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Ions/Tautomers related molecules: no related molecules available.