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MMsINC code: MMs01857036

Type: Ionized
Formula: C₁₉H₂₆N₅O₂+

SMILES:

O1CC[NH+](CC1)CCCNc1ncnc2c1[nH]c1c2cc(OCC)cc1

InChI:

InChI=1/C19H25N5O2/c1-2-26-14-4-5-16-15(12-14)17-18(23-16)19(22-13-21-17)20-6-3-7-24-8-10-25-11-9-24/h4-5,12-13,23H,2-3,6-11H2,1H3,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1691 kcal/mol

Physical Properties
Molecular Weight: 356.45 g/mol	logS: -3.24518	SlogP: 1.2269	Reactive groups: 0

Topological Properties
Globularity: 0.0137576	Sterimol/B1: 3.13403	Sterimol/B2: 3.3657	Sterimol/B3: 3.92336
Sterimol/B4: 6.22243	Sterimol/L: 22.6418

Surface and Volume Properties
Accessible surface: 665.681	Positive charged surface: 530.237	Negative charged surface: 130.043	Volume: 354.125
Hydrophobic surface: 498.775	Hydrophilic surface: 166.906

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01857035
IBS-ZINC02416663