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MMsINC code: MMs01894900

Type: Ionized
Formula: C₁₈H₂₄N₅O+

SMILES:

O1CC[NH+](CC1)CCCNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C18H23N5O/c1-13-3-4-15-14(11-13)16-17(22-15)18(21-12-20-16)19-5-2-6-23-7-9-24-10-8-23/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)=49.3237 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -3.34151	SlogP: 1.13662	Reactive groups: 0

Topological Properties
Globularity: 0.0173643	Sterimol/B1: 3.0952	Sterimol/B2: 3.40197	Sterimol/B3: 4.10072
Sterimol/B4: 6.1405	Sterimol/L: 20.1739

Surface and Volume Properties
Accessible surface: 618.688	Positive charged surface: 478.287	Negative charged surface: 134.247	Volume: 326.5
Hydrophobic surface: 477.783	Hydrophilic surface: 140.905

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01894899
IBS-ZINC04808954