MMsINC Database Search


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MMsINC code: MMs03903793

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O1CCN(CC1)c1ccc(NC(=O)\C(=C/c2c3c([nH]c2)cccc3)\C#N)cc1

InChI:

InChI=1/C22H20N4O2/c23-14-16(13-17-15-24-21-4-2-1-3-20(17)21)22(27)25-18-5-7-19(8-6-18)26-9-11-28-12-10-26/h1-8,13,15,24H,9-12H2,(H,25,27)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.768 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.75644	SlogP: 3.55018	Reactive groups: 0

Topological Properties
Globularity: 0.04986	Sterimol/B1: 2.32981	Sterimol/B2: 3.46729	Sterimol/B3: 5.22292
Sterimol/B4: 8.92846	Sterimol/L: 17.4864

Surface and Volume Properties
Accessible surface: 644.194	Positive charged surface: 412.499	Negative charged surface: 227.11	Volume: 359.625
Hydrophobic surface: 487.943	Hydrophilic surface: 156.251

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.