MMsINC Database Search


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MMsINC code: MMs01846767

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(c1cc(cc(c1)C)C)c1nc(nc2c1cccc2)-c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.651 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -7.49994	SlogP: 5.41154	Reactive groups: 0

Topological Properties
Globularity: 0.041725	Sterimol/B1: 2.15987	Sterimol/B2: 4.21343	Sterimol/B3: 5.33359
Sterimol/B4: 8.72226	Sterimol/L: 14.2697

Surface and Volume Properties
Accessible surface: 570.142	Positive charged surface: 335.466	Negative charged surface: 224.937	Volume: 333.25
Hydrophobic surface: 522.682	Hydrophilic surface: 47.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.