MMsINC Database Search


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MMsINC code: MMs00266291

Type: Neutral
Formula: C₂₈H₂₀N₂O

SMILES:

O=C(c1ccc(cc1)-c1nc([nH]c1-c1ccccc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C28H20N2O/c31-27(22-12-6-2-7-13-22)23-18-16-21(17-19-23)26-25(20-10-4-1-5-11-20)29-28(30-26)24-14-8-3-9-15-24/h1-19H,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.012 kcal/mol

Physical Properties
Molecular Weight: 400.481 g/mol	logS: -9.53793	SlogP: 6.6417	Reactive groups: 0

Topological Properties
Globularity: 0.0504561	Sterimol/B1: 2.49072	Sterimol/B2: 3.35367	Sterimol/B3: 4.77202
Sterimol/B4: 11.3068	Sterimol/L: 19.3033

Surface and Volume Properties
Accessible surface: 696.672	Positive charged surface: 374.977	Negative charged surface: 321.695	Volume: 402.25
Hydrophobic surface: 641.676	Hydrophilic surface: 54.996

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.