MMsINC Database Search


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MMsINC code: MMs02795707

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O1c2c(cc(OC)cc2)/C(=N/Nc2nc(cc(n2)C)C)/C=C1c1ccccc1

InChI:

InChI=1/C22H20N4O2/c1-14-11-15(2)24-22(23-14)26-25-19-13-21(16-7-5-4-6-8-16)28-20-10-9-17(27-3)12-18(19)20/h4-13H,1-3H3,(H,23,24,26)/b25-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.288 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -6.34617	SlogP: 4.35174	Reactive groups: 0

Topological Properties
Globularity: 0.0103079	Sterimol/B1: 2.52933	Sterimol/B2: 2.74979	Sterimol/B3: 6.40113
Sterimol/B4: 9.50414	Sterimol/L: 16.0304

Surface and Volume Properties
Accessible surface: 675.155	Positive charged surface: 429.676	Negative charged surface: 245.479	Volume: 363.125
Hydrophobic surface: 607.358	Hydrophilic surface: 67.797

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.