MMsINC Database Search


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MMsINC code: MMs02337393

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(CC)c1cc(ccc1O)\C=N\N=C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C22H18N2O2/c1-2-26-21-13-15(11-12-20(21)25)14-23-24-22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22/h3-14,25H,2H2,1H3/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.844 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.35612	SlogP: 4.6428	Reactive groups: 0

Topological Properties
Globularity: 0.00400354	Sterimol/B1: 2.38148	Sterimol/B2: 2.3853	Sterimol/B3: 4.01641
Sterimol/B4: 7.49615	Sterimol/L: 18.2092

Surface and Volume Properties
Accessible surface: 626.534	Positive charged surface: 373.081	Negative charged surface: 241.556	Volume: 338.875
Hydrophobic surface: 506.259	Hydrophilic surface: 120.275

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.