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MMsINC code: MMs00371574

Type: Ionized
Formula: C₁₉H₂₄N₅O₂+

SMILES:

o1cccc1CNc1nc(nc2c1cccc2)N1CC[NH+](CC1)CCO

InChI:

InChI=1/C19H23N5O2/c25-12-11-23-7-9-24(10-8-23)19-21-17-6-2-1-5-16(17)18(22-19)20-14-15-4-3-13-26-15/h1-6,13,25H,7-12,14H2,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7071 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -4.11056	SlogP: 0.7985	Reactive groups: 0

Topological Properties
Globularity: 0.03115	Sterimol/B1: 3.2867	Sterimol/B2: 3.31669	Sterimol/B3: 3.3797
Sterimol/B4: 10.3813	Sterimol/L: 17.542

Surface and Volume Properties
Accessible surface: 640.623	Positive charged surface: 453.917	Negative charged surface: 181.522	Volume: 346.75
Hydrophobic surface: 515.839	Hydrophilic surface: 124.784

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00371573
ASINEX-ZINC04801983