MMsINC Database Search


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MMsINC code: MMs03297425

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

Oc1cc(N(CC)CC)ccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H20N4O/c1-3-24(4-2)16-10-9-14(19(25)12-16)11-15(13-21)20-22-17-7-5-6-8-18(17)23-20/h5-12,25H,3-4H2,1-2H3,(H,22,23)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.188 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.49052	SlogP: 4.17888	Reactive groups: 0

Topological Properties
Globularity: 0.161019	Sterimol/B1: 2.18624	Sterimol/B2: 4.89395	Sterimol/B3: 6.66358
Sterimol/B4: 6.88178	Sterimol/L: 13.7076

Surface and Volume Properties
Accessible surface: 578.627	Positive charged surface: 360.433	Negative charged surface: 218.193	Volume: 335.25
Hydrophobic surface: 380.371	Hydrophilic surface: 198.256

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.