MMsINC Database Search


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MMsINC code: MMs00812758

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

O=C(\C=C\c1cccnc1)c1ccc(cc1)C(=O)\C=C\c1cccnc1

InChI:

InChI=1/C22H16N2O2/c25-21(11-5-17-3-1-13-23-15-17)19-7-9-20(10-8-19)22(26)12-6-18-4-2-14-24-16-18/h1-16H/b11-5+,12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.991 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -4.02586	SlogP: 4.2688	Reactive groups: 1

Topological Properties
Globularity: 3.15355e-07	Sterimol/B1: 2.09735	Sterimol/B2: 2.10483	Sterimol/B3: 3.603
Sterimol/B4: 7.40886	Sterimol/L: 20.5875

Surface and Volume Properties
Accessible surface: 626.899	Positive charged surface: 354.774	Negative charged surface: 272.125	Volume: 335.25
Hydrophobic surface: 525.855	Hydrophilic surface: 101.044

Pharmacophoric Properties
Hydrogen bond donors: 0	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.