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MMsINC code: MMs01802523

Type: Neutral
Formula: C₁₇H₂₂N₄O₃

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCCN(CCO)CCO

InChI:

InChI=1/C17H22N4O3/c22-10-8-20(9-11-23)6-3-7-21-12-18-15-13-4-1-2-5-14(13)19-16(15)17(21)24/h1-2,4-5,12,19,22-23H,3,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7723 kcal/mol

Physical Properties
Molecular Weight: 330.388 g/mol	logS: -2.11914	SlogP: 0.9602	Reactive groups: 0

Topological Properties
Globularity: 0.0592248	Sterimol/B1: 2.70842	Sterimol/B2: 3.23587	Sterimol/B3: 4.61361
Sterimol/B4: 5.2728	Sterimol/L: 18.3319

Surface and Volume Properties
Accessible surface: 591.881	Positive charged surface: 435.206	Negative charged surface: 150.825	Volume: 312.25
Hydrophobic surface: 408.982	Hydrophilic surface: 182.899

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01802524
IBS-ZINC02206134