MMsINC Database Search


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MMsINC code: MMs00432450

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

Oc1ccccc1-c1nc(cc(n1)N\N=C\c1c2c(ccc1O)cccc2)C

InChI:

InChI=1/C22H18N4O2/c1-14-12-21(25-22(24-14)17-8-4-5-9-19(17)27)26-23-13-18-16-7-3-2-6-15(16)10-11-20(18)28/h2-13,27-28H,1H3,(H,24,25,26)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.89 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -6.37406	SlogP: 4.46242	Reactive groups: 0

Topological Properties
Globularity: 0.00352161	Sterimol/B1: 2.18173	Sterimol/B2: 2.34404	Sterimol/B3: 2.51241
Sterimol/B4: 9.88599	Sterimol/L: 17.9123

Surface and Volume Properties
Accessible surface: 626.06	Positive charged surface: 380.399	Negative charged surface: 229.714	Volume: 354.875
Hydrophobic surface: 525.223	Hydrophilic surface: 100.837

Pharmacophoric Properties
Hydrogen bond donors: 3	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.