MMsINC Database Search


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MMsINC code: MMs00254928

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C1CC(Cc2n(ncc12)-c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C20H16N4O/c25-19-11-14(13-6-2-1-3-7-13)10-18-15(19)12-21-24(18)20-22-16-8-4-5-9-17(16)23-20/h1-9,12,14H,10-11H2,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6034 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -4.78778	SlogP: 3.66127	Reactive groups: 0

Topological Properties
Globularity: 0.0563139	Sterimol/B1: 2.39419	Sterimol/B2: 3.5622	Sterimol/B3: 3.92813
Sterimol/B4: 9.4512	Sterimol/L: 15.0309

Surface and Volume Properties
Accessible surface: 578.43	Positive charged surface: 339.863	Negative charged surface: 238.567	Volume: 313
Hydrophobic surface: 481.766	Hydrophilic surface: 96.664

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.