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MMsINC code: MMs01826550

Type: Ionized
Formula: C₁₈H₂₇N₄O₂+

SMILES:

O=C1N(N=C(c2c1cccc2)CCC(=O)NCC[NH+](CC)CC)C

InChI:

InChI=1/C18H26N4O2/c1-4-22(5-2)13-12-19-17(23)11-10-16-14-8-6-7-9-15(14)18(24)21(3)20-16/h6-9H,4-5,10-13H2,1-3H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7384 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -2.54979	SlogP: 0.2974	Reactive groups: 0

Topological Properties
Globularity: 0.0355723	Sterimol/B1: 2.37005	Sterimol/B2: 3.74484	Sterimol/B3: 4.9028
Sterimol/B4: 7.20966	Sterimol/L: 17.9444

Surface and Volume Properties
Accessible surface: 646.079	Positive charged surface: 486.007	Negative charged surface: 160.073	Volume: 345.375
Hydrophobic surface: 491.954	Hydrophilic surface: 154.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01826549
IBS-ZINC02296788