MMsINC Database Search


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MMsINC code: MMs01007678

Type: Neutral
Formula: C₂₂H₂₀N₄

SMILES:

n1nc(Nc2ccc(cc2)CC)c2c(cccc2)c1Cc1ccncc1

InChI:

InChI=1/C22H20N4/c1-2-16-7-9-18(10-8-16)24-22-20-6-4-3-5-19(20)21(25-26-22)15-17-11-13-23-14-12-17/h3-14H,2,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.07 kcal/mol

Physical Properties
Molecular Weight: 340.43 g/mol	logS: -5.61587	SlogP: 4.92154	Reactive groups: 0

Topological Properties
Globularity: 0.0514218	Sterimol/B1: 2.65292	Sterimol/B2: 4.90527	Sterimol/B3: 4.9322
Sterimol/B4: 7.4553	Sterimol/L: 16.7642

Surface and Volume Properties
Accessible surface: 607.758	Positive charged surface: 391.653	Negative charged surface: 208.577	Volume: 341.875
Hydrophobic surface: 532.495	Hydrophilic surface: 75.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.