MMsINC Database Search


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MMsINC code: MMs03107860

Type: Neutral
Formula: C₂₃H₂₂N₄

SMILES:

n1cnc2c(cc(cc2)-c2ccc(N(C)C)cc2)c1NCc1ccccc1

InChI:

InChI=1/C23H22N4/c1-27(2)20-11-8-18(9-12-20)19-10-13-22-21(14-19)23(26-16-25-22)24-15-17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.05 kcal/mol

Physical Properties
Molecular Weight: 354.457 g/mol	logS: -6.36383	SlogP: 5.2413	Reactive groups: 0

Topological Properties
Globularity: 0.0347633	Sterimol/B1: 3.61671	Sterimol/B2: 3.61829	Sterimol/B3: 5.68155
Sterimol/B4: 7.82793	Sterimol/L: 15.5836

Surface and Volume Properties
Accessible surface: 657.688	Positive charged surface: 425.989	Negative charged surface: 215.092	Volume: 364.375
Hydrophobic surface: 578.792	Hydrophilic surface: 78.896

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.