MMsINC Database Search


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MMsINC code: MMs00288148

Type: Neutral
Formula: C₂₂H₂₀N₄

SMILES:

n1c2c(nc(Nc3ccc(cc3)C)c1Nc1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H20N4/c1-15-7-11-17(12-8-15)23-21-22(24-18-13-9-16(2)10-14-18)26-20-6-4-3-5-19(20)25-21/h3-14H,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.526 kcal/mol

Physical Properties
Molecular Weight: 340.43 g/mol	logS: -5.49508	SlogP: 5.73384	Reactive groups: 0

Topological Properties
Globularity: 0.0278591	Sterimol/B1: 2.84325	Sterimol/B2: 2.97677	Sterimol/B3: 3.11376
Sterimol/B4: 8.35476	Sterimol/L: 18.066

Surface and Volume Properties
Accessible surface: 633.381	Positive charged surface: 382.174	Negative charged surface: 251.206	Volume: 345.875
Hydrophobic surface: 573.996	Hydrophilic surface: 59.385

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.