MMsINC Database Search


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MMsINC code: MMs03190589

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O(C)c1cc(N(CC)CC)ccc1\C=C(\C#N)/c1[nH]c2c(n1)cc(OC)cc2

InChI:

InChI=1/C22H24N4O2/c1-5-26(6-2)17-8-7-15(21(12-17)28-4)11-16(14-23)22-24-19-10-9-18(27-3)13-20(19)25-22/h7-13H,5-6H2,1-4H3,(H,24,25)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.935 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -4.95323	SlogP: 4.49048	Reactive groups: 0

Topological Properties
Globularity: 0.182211	Sterimol/B1: 2.15274	Sterimol/B2: 3.48354	Sterimol/B3: 6.84458
Sterimol/B4: 10.3599	Sterimol/L: 13.3707

Surface and Volume Properties
Accessible surface: 653.533	Positive charged surface: 466.26	Negative charged surface: 187.273	Volume: 377.625
Hydrophobic surface: 486.07	Hydrophilic surface: 167.463

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.