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MMsINC code: MMs02164218

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(C)c1ccc(N=Nc2cc(CN3CCCCC3)c(O)c(c2)C)cc1

InChI:

InChI=1/C20H25N3O2/c1-15-12-18(22-21-17-6-8-19(25-2)9-7-17)13-16(20(15)24)14-23-10-4-3-5-11-23/h6-9,12-13,24H,3-5,10-11,14H2,1-2H3/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9464 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -3.75218	SlogP: 5.37692	Reactive groups: 0

Topological Properties
Globularity: 0.0480607	Sterimol/B1: 2.20264	Sterimol/B2: 3.1399	Sterimol/B3: 4.22536
Sterimol/B4: 9.00847	Sterimol/L: 18.969

Surface and Volume Properties
Accessible surface: 634.507	Positive charged surface: 467.792	Negative charged surface: 166.715	Volume: 345.125
Hydrophobic surface: 587.514	Hydrophilic surface: 46.993

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02164219
MAYBRIDGE-ZINC04301019