MMsINC Database Search


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MMsINC code: MMs01875005

Type: Neutral
Formula: C₂₂H₂₈N₄

SMILES:

[nH]1c2c(c3c1cccc3)c(nc1CC(C\C(=N/NCC)\c12)(C)C)CCC

InChI:

InChI=1/C22H28N4/c1-5-9-16-19-14-10-7-8-11-15(14)25-21(19)20-17(24-16)12-22(3,4)13-18(20)26-23-6-2/h7-8,10-11,23,25H,5-6,9,12-13H2,1-4H3/b26-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4065 kcal/mol

Physical Properties
Molecular Weight: 348.494 g/mol	logS: -5.1688	SlogP: 4.95454	Reactive groups: 0

Topological Properties
Globularity: 0.0546372	Sterimol/B1: 2.62956	Sterimol/B2: 3.97205	Sterimol/B3: 4.0652
Sterimol/B4: 8.77737	Sterimol/L: 15.3909

Surface and Volume Properties
Accessible surface: 643.41	Positive charged surface: 433.048	Negative charged surface: 200.491	Volume: 364
Hydrophobic surface: 532.968	Hydrophilic surface: 110.442

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.