MMsINC Database Search


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MMsINC code: MMs00426245

Type: Neutral
Formula: C₁₇H₂₅N₃O

SMILES:

O=C1N(c2cc(ccc2N1C)CNC1CCCCCC1)C

InChI:

InChI=1/C17H25N3O/c1-19-15-10-9-13(11-16(15)20(2)17(19)21)12-18-14-7-5-3-4-6-8-14/h9-11,14,18H,3-8,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6244 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -3.12143	SlogP: 3.7714	Reactive groups: 0

Topological Properties
Globularity: 0.0491088	Sterimol/B1: 2.69285	Sterimol/B2: 2.99799	Sterimol/B3: 3.96017
Sterimol/B4: 6.48079	Sterimol/L: 16.3873

Surface and Volume Properties
Accessible surface: 555.234	Positive charged surface: 436.352	Negative charged surface: 118.882	Volume: 302.875
Hydrophobic surface: 494.278	Hydrophilic surface: 60.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00426246
ASINEX-ZINC04993763