MMsINC Database Search


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MMsINC code: MMs00392855

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(NCCNc1nc2c(cc1C#N)cccc2C)c1ccc(cc1)C

InChI:

InChI=1/C21H20N4O/c1-14-6-8-16(9-7-14)21(26)24-11-10-23-20-18(13-22)12-17-5-3-4-15(2)19(17)25-20/h3-9,12H,10-11H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4529 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -5.00693	SlogP: 3.56522	Reactive groups: 0

Topological Properties
Globularity: 0.00565619	Sterimol/B1: 2.5121	Sterimol/B2: 2.51256	Sterimol/B3: 3.50985
Sterimol/B4: 8.41159	Sterimol/L: 19.3471

Surface and Volume Properties
Accessible surface: 646.9	Positive charged surface: 376.594	Negative charged surface: 264.714	Volume: 346.75
Hydrophobic surface: 503.379	Hydrophilic surface: 143.521

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.