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MMsINC code: MMs01947417

Type: Ionized
Formula: C₁₈H₂₄N₅O₂+

SMILES:

O1CC[NH+](CC1)CCNc1ncnc2c1[nH]c1c2cc(OCC)cc1

InChI:

InChI=1/C18H23N5O2/c1-2-25-13-3-4-15-14(11-13)16-17(22-15)18(21-12-20-16)19-5-6-23-7-9-24-10-8-23/h3-4,11-12,22H,2,5-10H2,1H3,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4667 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -3.04341	SlogP: 0.8368	Reactive groups: 0

Topological Properties
Globularity: 0.0132294	Sterimol/B1: 3.0024	Sterimol/B2: 3.32549	Sterimol/B3: 4.69797
Sterimol/B4: 5.01884	Sterimol/L: 21.4264

Surface and Volume Properties
Accessible surface: 635.13	Positive charged surface: 497.895	Negative charged surface: 131.57	Volume: 334.375
Hydrophobic surface: 466.906	Hydrophilic surface: 168.224

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

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Parent related molecule:

MMs01947416
IBS-ZINC05443574