MMsINC Database Search


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MMsINC code: MMs00711064

Type: Neutral
Formula: C₂₄H₁₉NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)-c1ccccc1)CC

InChI:

InChI=1/C24H19NO2/c1-2-27-24(26)21-16-23(25-22-11-7-6-10-20(21)22)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.648 kcal/mol

Physical Properties
Molecular Weight: 353.421 g/mol	logS: -7.50392	SlogP: 5.7455	Reactive groups: 0

Topological Properties
Globularity: 0.00356514	Sterimol/B1: 2.26855	Sterimol/B2: 2.42602	Sterimol/B3: 2.54547
Sterimol/B4: 11.3674	Sterimol/L: 17.8783

Surface and Volume Properties
Accessible surface: 642.273	Positive charged surface: 344.974	Negative charged surface: 275.364	Volume: 353.25
Hydrophobic surface: 568.361	Hydrophilic surface: 73.912

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.