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MMsINC code: MMs01914393

Type: Neutral
Formula: C₂₂H₃₃N₅+2

SMILES:

[nH+]1c2c(n(CC[NH+](CC)CC)c1NCc1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C22H31N5/c1-5-26(6-2)15-16-27-21-10-8-7-9-20(21)24-22(27)23-17-18-11-13-19(14-12-18)25(3)4/h7-14H,5-6,15-17H2,1-4H3,(H,23,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.698 kcal/mol

Physical Properties
Molecular Weight: 367.541 g/mol	logS: -4.29563	SlogP: 2.591	Reactive groups: 0

Topological Properties
Globularity: 0.0750148	Sterimol/B1: 2.61691	Sterimol/B2: 3.00444	Sterimol/B3: 4.72555
Sterimol/B4: 10.4158	Sterimol/L: 17.6409

Surface and Volume Properties
Accessible surface: 705.075	Positive charged surface: 538.755	Negative charged surface: 166.319	Volume: 404
Hydrophobic surface: 596.76	Hydrophilic surface: 108.315

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

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Ions/Tautomers related molecules

MMs01914394
IBS-ZINC05026470