MMsINC Database Search


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MMsINC code: MMs03775355

Type: Neutral
Formula: C₂₂H₁₈N₅+

SMILES:

[n+]1(c2c([nH]c1-c1c(n[nH]c1-c1ccccc1)-c1ccncc1)cccc2)C

InChI:

InChI=1/C22H17N5/c1-27-18-10-6-5-9-17(18)24-22(27)19-20(15-7-3-2-4-8-15)25-26-21(19)16-11-13-23-14-12-16/h2-14H,1H3,(H,23,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1588 kcal/mol

Physical Properties
Molecular Weight: 352.421 g/mol	logS: -6.32812	SlogP: 4.4707	Reactive groups: 0

Topological Properties
Globularity: 0.156507	Sterimol/B1: 2.38211	Sterimol/B2: 5.42172	Sterimol/B3: 5.99337
Sterimol/B4: 6.54819	Sterimol/L: 14.7214

Surface and Volume Properties
Accessible surface: 586.449	Positive charged surface: 384.21	Negative charged surface: 202.239	Volume: 344.375
Hydrophobic surface: 478.075	Hydrophilic surface: 108.374

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