MMsINC Database Search


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MMsINC code: MMs00401299

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O(CC)c1cc(N(CC)CC)ccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H24N4O/c1-4-26(5-2)18-12-11-16(21(14-18)27-6-3)13-17(15-23)22-24-19-9-7-8-10-20(19)25-22/h7-14H,4-6H2,1-3H3,(H,24,25)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.923 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -5.23006	SlogP: 4.87198	Reactive groups: 0

Topological Properties
Globularity: 0.210845	Sterimol/B1: 2.16087	Sterimol/B2: 2.48024	Sterimol/B3: 6.203
Sterimol/B4: 9.88353	Sterimol/L: 13.7475

Surface and Volume Properties
Accessible surface: 639.191	Positive charged surface: 417.661	Negative charged surface: 221.531	Volume: 368.375
Hydrophobic surface: 460.847	Hydrophilic surface: 178.344

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