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MMsINC code: MMs00895682

Type: Neutral
Formula: C₁₈H₂₃N₅O₄

SMILES:

O1CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4804 kcal/mol

Physical Properties
Molecular Weight: 373.413 g/mol	logS: -2.51625	SlogP: -0.6332	Reactive groups: 0

Topological Properties
Globularity: 0.0320831	Sterimol/B1: 2.16276	Sterimol/B2: 2.80976	Sterimol/B3: 4.78663
Sterimol/B4: 5.32383	Sterimol/L: 22.5298

Surface and Volume Properties
Accessible surface: 666.702	Positive charged surface: 492.495	Negative charged surface: 174.206	Volume: 346.5
Hydrophobic surface: 481.004	Hydrophilic surface: 185.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00895683
CHEMDIV-ZINC02941615