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MMsINC code: MMs01972078

Type: Ionized
Formula: C₁₈H₂₃N₄O₃+

SMILES:

o1cccc1C1CC(=O)c2c(nc(nc2)N2CC[NH+](CC2)CCO)C1

InChI:

InChI=1/C18H22N4O3/c23-8-7-21-3-5-22(6-4-21)18-19-12-14-15(20-18)10-13(11-16(14)24)17-2-1-9-25-17/h1-2,9,12-13,23H,3-8,10-11H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9748 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -2.61581	SlogP: -0.32053	Reactive groups: 0

Topological Properties
Globularity: 0.0414765	Sterimol/B1: 2.12885	Sterimol/B2: 3.31762	Sterimol/B3: 3.69915
Sterimol/B4: 7.8505	Sterimol/L: 18.1081

Surface and Volume Properties
Accessible surface: 607.219	Positive charged surface: 466.283	Negative charged surface: 140.935	Volume: 330.125
Hydrophobic surface: 464.857	Hydrophilic surface: 142.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01972077
IBS-ZINC06764631