MMsINC Database Search


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MMsINC code: MMs01608493

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C20H20N4O/c1-15-12-16(2)23-20(22-15)24-21-13-17-8-10-19(11-9-17)25-14-18-6-4-3-5-7-18/h3-13H,14H2,1-2H3,(H,22,23,24)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1955 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.95657	SlogP: 4.38484	Reactive groups: 0

Topological Properties
Globularity: 0.0206833	Sterimol/B1: 2.10189	Sterimol/B2: 3.61624	Sterimol/B3: 3.61899
Sterimol/B4: 8.50748	Sterimol/L: 21.54

Surface and Volume Properties
Accessible surface: 658.524	Positive charged surface: 413.609	Negative charged surface: 244.915	Volume: 336.375
Hydrophobic surface: 572.152	Hydrophilic surface: 86.372

Pharmacophoric Properties
Hydrogen bond donors: 1	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.