MMsINC Database Search


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MMsINC code: MMs00900255

Type: Neutral
Formula: C₂₂H₂₂N₄

SMILES:

n1cnc2n(cc(c2c1NC(C)C)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H22N4/c1-15(2)25-21-20-19(17-7-5-4-6-8-17)13-26(22(20)24-14-23-21)18-11-9-16(3)10-12-18/h4-15H,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9525 kcal/mol

Physical Properties
Molecular Weight: 342.446 g/mol	logS: -7.19501	SlogP: 5.21622	Reactive groups: 0

Topological Properties
Globularity: 0.055728	Sterimol/B1: 3.25329	Sterimol/B2: 3.42881	Sterimol/B3: 5.54119
Sterimol/B4: 6.13566	Sterimol/L: 16.789

Surface and Volume Properties
Accessible surface: 623.75	Positive charged surface: 394.663	Negative charged surface: 223.912	Volume: 352.5
Hydrophobic surface: 525.536	Hydrophilic surface: 98.214

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.