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MMsINC code: MMs02455759

Type: Ionized
Formula: C₂₂H₂₇N₄O₄+

SMILES:

O=C1c2c(c3NCCN(c3cc2NCC[NH2+]CCO)CCO)C(=O)c2c1cccc2

InChI:

InChI=1/C22H26N4O4/c27-11-8-23-5-6-24-16-13-17-20(25-7-9-26(17)10-12-28)19-18(16)21(29)14-3-1-2-4-15(14)22(19)30/h1-4,13,23-25,27-28H,5-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.773 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -2.89164	SlogP: -0.3462	Reactive groups: 0

Topological Properties
Globularity: 0.0390951	Sterimol/B1: 2.56087	Sterimol/B2: 3.36366	Sterimol/B3: 3.69644
Sterimol/B4: 12.4834	Sterimol/L: 16.7463

Surface and Volume Properties
Accessible surface: 679.102	Positive charged surface: 534.755	Negative charged surface: 144.348	Volume: 391.25
Hydrophobic surface: 478.615	Hydrophilic surface: 200.487

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs02455758
NCID-ZINC05370857