MMsINC Database Search


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MMsINC code: MMs03188365

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O1CCN(CC1)c1cc(OC)c(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H20N4O2/c1-26-20-13-17(25-8-10-27-11-9-25)7-6-15(20)12-16(14-22)21-23-18-4-2-3-5-19(18)24-21/h2-7,12-13H,8-11H2,1H3,(H,23,24)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.242 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.53991	SlogP: 3.47228	Reactive groups: 0

Topological Properties
Globularity: 0.106701	Sterimol/B1: 2.26569	Sterimol/B2: 2.46451	Sterimol/B3: 5.35817
Sterimol/B4: 9.37003	Sterimol/L: 15.1487

Surface and Volume Properties
Accessible surface: 613.23	Positive charged surface: 429.752	Negative charged surface: 183.477	Volume: 345.5
Hydrophobic surface: 485	Hydrophilic surface: 128.23

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.