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MMsINC code: MMs02142240

Type: Tautomer
Formula: C₂₁H₂₇N₄+3

SMILES:

[nH+]1c([nH]cc1C[NH+]1CC[NH+](CC1)Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H24N4/c1-3-7-18(8-4-1)16-24-11-13-25(14-12-24)17-20-15-22-21(23-20)19-9-5-2-6-10-19/h1-10,15H,11-14,16-17H2,(H,22,23)/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.386 kcal/mol

Physical Properties
Molecular Weight: 335.475 g/mol	logS: -4.44059	SlogP: 0.5122	Reactive groups: 0

Topological Properties
Globularity: 0.0851561	Sterimol/B1: 3.07326	Sterimol/B2: 4.24339	Sterimol/B3: 4.47082
Sterimol/B4: 7.09871	Sterimol/L: 18.6236

Surface and Volume Properties
Accessible surface: 649.444	Positive charged surface: 479.718	Negative charged surface: 169.726	Volume: 359.375
Hydrophobic surface: 546.107	Hydrophilic surface: 103.337

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

search links for this molecule:

Parent related molecule:

MMs02142239
MAYBRIDGE-ZINC00152943