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MMsINC code: MMs00385477

Type: Ionized
Formula: C₂₁H₂₅N₆O₃+

SMILES:

O1c2cc(ccc2OC1)Cn1nnnc1C[NH+]1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C21H24N6O3/c1-28-18-5-3-2-4-17(18)26-10-8-25(9-11-26)14-21-22-23-24-27(21)13-16-6-7-19-20(12-16)30-15-29-19/h2-7,12H,8-11,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.833 kcal/mol

Physical Properties
Molecular Weight: 409.47 g/mol	logS: -2.55232	SlogP: 0.8966	Reactive groups: 0

Topological Properties
Globularity: 0.108332	Sterimol/B1: 3.24073	Sterimol/B2: 3.94109	Sterimol/B3: 4.27486
Sterimol/B4: 9.3465	Sterimol/L: 15.4633

Surface and Volume Properties
Accessible surface: 618.985	Positive charged surface: 424.46	Negative charged surface: 161.66	Volume: 387.75
Hydrophobic surface: 499.144	Hydrophilic surface: 119.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0

search links for this molecule:

Parent related molecule:

MMs00385476
ASINEX-ZINC04856759