MMsINC Database Search


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MMsINC code: MMs00396181

Type: Tautomer
Formula: C₂₀H₂₀N₄

SMILES:

[nH]1c2c(nc1/C(=C\c1ccc(N(CC)CC)cc1)/C#N)cccc2

InChI:

InChI=1/C20H20N4/c1-3-24(4-2)17-11-9-15(10-12-17)13-16(14-21)20-22-18-7-5-6-8-19(18)23-20/h5-13H,3-4H2,1-2H3,(H,22,23)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5053 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -4.85247	SlogP: 4.47328	Reactive groups: 0

Topological Properties
Globularity: 0.155929	Sterimol/B1: 2.22458	Sterimol/B2: 5.12864	Sterimol/B3: 6.66683
Sterimol/B4: 6.69959	Sterimol/L: 13.6921

Surface and Volume Properties
Accessible surface: 571.213	Positive charged surface: 349.599	Negative charged surface: 221.614	Volume: 325.25
Hydrophobic surface: 415.948	Hydrophilic surface: 155.265

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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Parent related molecule:

MMs00396180
ASINEX-ZINC04891959