MMsINC Database Search


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MMsINC code: MMs00402178

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

Oc1c2c(ncc1NC(=O)NCCN1CCCCC1)cccc2

InChI:

InChI=1/C17H22N4O2/c22-16-13-6-2-3-7-14(13)19-12-15(16)20-17(23)18-8-11-21-9-4-1-5-10-21/h2-3,6-7,12H,1,4-5,8-11H2,(H,19,22)(H2,18,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2421 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -2.30682	SlogP: 2.5478	Reactive groups: 0

Topological Properties
Globularity: 0.017798	Sterimol/B1: 2.95003	Sterimol/B2: 3.4469	Sterimol/B3: 3.67628
Sterimol/B4: 4.70441	Sterimol/L: 19.4071

Surface and Volume Properties
Accessible surface: 591.021	Positive charged surface: 438.616	Negative charged surface: 146.663	Volume: 308.875
Hydrophobic surface: 463.501	Hydrophilic surface: 127.52

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00402179
ASINEX-ZINC04907393