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MMsINC code: MMs00895683

Type: Ionized
Formula: C₁₈H₂₄N₅O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)CNC(=O)CN1C=Nc2c(cccc2)C1=O

InChI:

InChI=1/C18H23N5O4/c24-16(19-5-6-22-7-9-27-10-8-22)11-20-17(25)12-23-13-21-15-4-2-1-3-14(15)18(23)26/h1-4,13H,5-12H2,(H,19,24)(H,20,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2884 kcal/mol

Physical Properties
Molecular Weight: 374.421 g/mol	logS: -2.49186	SlogP: -2.0503	Reactive groups: 0

Topological Properties
Globularity: 0.0320642	Sterimol/B1: 2.53502	Sterimol/B2: 3.47879	Sterimol/B3: 3.93072
Sterimol/B4: 6.9438	Sterimol/L: 20.9666

Surface and Volume Properties
Accessible surface: 668.765	Positive charged surface: 496.705	Negative charged surface: 172.06	Volume: 354.75
Hydrophobic surface: 459.065	Hydrophilic surface: 209.7

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs00895682
CHEMDIV-ZINC02941615