MMsINC Database Search


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MMsINC code: MMs03390134

Type: Neutral
Formula: C₂₂H₂₁N₆+

SMILES:

[n+]1([nH]c(c2c1nc(N)c(C#N)c2-c1ccc(N(C)C)cc1)C)-c1ccccc1

InChI:

InChI=1/C22H20N6/c1-14-19-20(15-9-11-16(12-10-15)27(2)3)18(13-23)21(24)25-22(19)28(26-14)17-7-5-4-6-8-17/h4-12H,1-3H3,(H2,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.297 kcal/mol

Physical Properties
Molecular Weight: 369.452 g/mol	logS: -6.39025	SlogP: 3.3349	Reactive groups: 0

Topological Properties
Globularity: 0.0543116	Sterimol/B1: 2.4065	Sterimol/B2: 3.47283	Sterimol/B3: 3.51607
Sterimol/B4: 8.46409	Sterimol/L: 18.4534

Surface and Volume Properties
Accessible surface: 637.801	Positive charged surface: 428.846	Negative charged surface: 202.886	Volume: 371
Hydrophobic surface: 472.402	Hydrophilic surface: 165.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.