MMsINC Database Search


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MMsINC code: MMs02211887

Type: Neutral
Formula: C₂₁H₂₂N₆

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C(\C)/c1ccc(cc1)C(C)C)cccc2C

InChI:

InChI=1/C21H22N6/c1-12(2)15-8-10-16(11-9-15)14(4)24-26-21-23-20-19(25-27-21)17-7-5-6-13(3)18(17)22-20/h5-12H,1-4H3,(H2,22,23,26,27)/b24-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.354 kcal/mol

Physical Properties
Molecular Weight: 358.449 g/mol	logS: -7.3452	SlogP: 4.77402	Reactive groups: 0

Topological Properties
Globularity: 0.022105	Sterimol/B1: 2.17857	Sterimol/B2: 2.91546	Sterimol/B3: 3.67385
Sterimol/B4: 9.15747	Sterimol/L: 18.8293

Surface and Volume Properties
Accessible surface: 660.706	Positive charged surface: 397.876	Negative charged surface: 256.894	Volume: 355.375
Hydrophobic surface: 504.94	Hydrophilic surface: 155.766

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.