MMsINC Database Search


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MMsINC code: MMs00392879

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(NCCNc1nc2c(cc1C#N)cc(cc2)C)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9337 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -5.32038	SlogP: 3.56522	Reactive groups: 0

Topological Properties
Globularity: 0.00552456	Sterimol/B1: 2.28388	Sterimol/B2: 2.5174	Sterimol/B3: 3.55378
Sterimol/B4: 8.41731	Sterimol/L: 19.7728

Surface and Volume Properties
Accessible surface: 649.37	Positive charged surface: 388.742	Negative charged surface: 255.538	Volume: 345.25
Hydrophobic surface: 511.612	Hydrophilic surface: 137.758

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.