MMsINC Database Search


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MMsINC code: MMs00259496

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NCCCNCc1ccccc1)c1cccnc1

InChI:

InChI=1/C16H19N3O/c20-16(15-8-4-9-18-13-15)19-11-5-10-17-12-14-6-2-1-3-7-14/h1-4,6-9,13,17H,5,10-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3957 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -2.00948	SlogP: 2.2577	Reactive groups: 0

Topological Properties
Globularity: 0.0330522	Sterimol/B1: 2.7208	Sterimol/B2: 3.61603	Sterimol/B3: 3.63609
Sterimol/B4: 5.13184	Sterimol/L: 19.2021

Surface and Volume Properties
Accessible surface: 561.957	Positive charged surface: 386.434	Negative charged surface: 175.523	Volume: 277.125
Hydrophobic surface: 481.702	Hydrophilic surface: 80.255

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

MMs00259497
ASINEX-ZINC01888785