MMsINC Database Search


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MMsINC code: MMs00475356

Type: Neutral
Formula: C₂₂H₂₈N₄

SMILES:

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

InChI:

InChI=1/C22H28N4/c1-6-9-16-19-14-10-7-8-11-15(14)24-21(19)20-17(23-16)12-22(2,3)13-18(20)25-26(4)5/h7-8,10-11,24H,6,9,12-13H2,1-5H3/b25-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.287 kcal/mol

Physical Properties
Molecular Weight: 348.494 g/mol	logS: -4.91717	SlogP: 4.90664	Reactive groups: 0

Topological Properties
Globularity: 0.0774991	Sterimol/B1: 2.81203	Sterimol/B2: 3.14207	Sterimol/B3: 3.99202
Sterimol/B4: 8.99047	Sterimol/L: 14.1811

Surface and Volume Properties
Accessible surface: 623.863	Positive charged surface: 448.889	Negative charged surface: 166.438	Volume: 368.875
Hydrophobic surface: 546.661	Hydrophilic surface: 77.202

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.