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MMsINC code: MMs01605246

Type: Tautomer
Formula: C₂₂H₁₈N₅+

SMILES:

[nH+]1c2c([nH]c1CNc1nc(nc3c1cccc3)-c1ccccc1)cccc2

InChI:

InChI=1/C22H17N5/c1-2-8-15(9-3-1)21-26-17-11-5-4-10-16(17)22(27-21)23-14-20-24-18-12-6-7-13-19(18)25-20/h1-13H,14H2,(H,24,25)(H,23,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7596 kcal/mol

Physical Properties
Molecular Weight: 352.421 g/mol	logS: -6.92283	SlogP: 4.4707	Reactive groups: 0

Topological Properties
Globularity: 0.0419292	Sterimol/B1: 2.59675	Sterimol/B2: 4.00854	Sterimol/B3: 4.01802
Sterimol/B4: 10.6769	Sterimol/L: 18.0628

Surface and Volume Properties
Accessible surface: 642.123	Positive charged surface: 384.556	Negative charged surface: 245.947	Volume: 349.125
Hydrophobic surface: 522.785	Hydrophilic surface: 119.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01605245
ENAMINE-ZINC05265662