MMsINC Database Search


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MMsINC code: MMs03109837

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O(C)c1cc(OC)ccc1CNc1ncncc1-c1cc(ccc1)C#N

InChI:

InChI=1/C20H18N4O2/c1-25-17-7-6-16(19(9-17)26-2)11-23-20-18(12-22-13-24-20)15-5-3-4-14(8-15)10-21/h3-9,12-13H,11H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2841 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -5.04143	SlogP: 3.91098	Reactive groups: 0

Topological Properties
Globularity: 0.208457	Sterimol/B1: 2.80051	Sterimol/B2: 4.92985	Sterimol/B3: 6.69287
Sterimol/B4: 7.65308	Sterimol/L: 15.0472

Surface and Volume Properties
Accessible surface: 618.955	Positive charged surface: 434.69	Negative charged surface: 180.401	Volume: 338
Hydrophobic surface: 454.746	Hydrophilic surface: 164.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.