MMsINC Database Search


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MMsINC code: MMs00787744

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

Oc1ccccc1C1N(N=C(C1)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C22H18N2O2/c25-21-14-8-7-13-18(21)20-15-19(16-9-3-1-4-10-16)23-24(20)22(26)17-11-5-2-6-12-17/h1-14,20,25H,15H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.249 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -5.16767	SlogP: 4.4792	Reactive groups: 0

Topological Properties
Globularity: 0.122996	Sterimol/B1: 3.46794	Sterimol/B2: 3.92367	Sterimol/B3: 4.2785
Sterimol/B4: 9.78603	Sterimol/L: 14.2589

Surface and Volume Properties
Accessible surface: 592.509	Positive charged surface: 322.351	Negative charged surface: 270.158	Volume: 335.875
Hydrophobic surface: 517.1	Hydrophilic surface: 75.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.