MMsINC Database Search


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MMsINC code: MMs02818126

Type: Neutral
Formula: C₂₂H₁₆N₂O

SMILES:

O(c1ccc(cc1)-c1ccncc1)c1ccc(cc1)-c1ccncc1

InChI:

InChI=1/C22H16N2O/c1-5-21(6-2-17(1)19-9-13-23-14-10-19)25-22-7-3-18(4-8-22)20-11-15-24-16-12-20/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.386 kcal/mol

Physical Properties
Molecular Weight: 324.383 g/mol	logS: -5.50407	SlogP: 5.6029	Reactive groups: 0

Topological Properties
Globularity: 0.0538762	Sterimol/B1: 3.6195	Sterimol/B2: 3.64923	Sterimol/B3: 4.8221
Sterimol/B4: 5.33761	Sterimol/L: 18.7096

Surface and Volume Properties
Accessible surface: 588.357	Positive charged surface: 354.014	Negative charged surface: 212.105	Volume: 322.625
Hydrophobic surface: 556.045	Hydrophilic surface: 32.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.