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MMsINC code: MMs01803108

Type: Ionized
Formula: C₁₈H₂₅N₆O₂+

SMILES:

O(CCCNC(=O)c1c2nc3c(nc2n(CCC[NH3+])c1N)cccc3)C

InChI:

InChI=1/C18H24N6O2/c1-26-11-5-9-21-18(25)14-15-17(24(16(14)20)10-4-8-19)23-13-7-3-2-6-12(13)22-15/h2-3,6-7H,4-5,8-11,19-20H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8024 kcal/mol

Physical Properties
Molecular Weight: 357.438 g/mol	logS: -2.93783	SlogP: 0.8314	Reactive groups: 0

Topological Properties
Globularity: 0.0699052	Sterimol/B1: 2.44877	Sterimol/B2: 3.43896	Sterimol/B3: 4.86636
Sterimol/B4: 9.17843	Sterimol/L: 17.6698

Surface and Volume Properties
Accessible surface: 658.92	Positive charged surface: 522.219	Negative charged surface: 136.701	Volume: 351.5
Hydrophobic surface: 462.059	Hydrophilic surface: 196.861

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01803107
IBS-ZINC02207899