MMsINC Database Search


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MMsINC code: MMs00909790

Type: Neutral
Formula: C₂₆H₂₁NO₂

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H21NO2/c1-2-19-8-17-25(27-18-19)22-9-11-23(12-10-22)26(28)29-24-15-13-21(14-16-24)20-6-4-3-5-7-20/h3-18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.575 kcal/mol

Physical Properties
Molecular Weight: 379.459 g/mol	logS: -7.73805	SlogP: 6.19717	Reactive groups: 0

Topological Properties
Globularity: 0.0199259	Sterimol/B1: 2.48167	Sterimol/B2: 2.81021	Sterimol/B3: 3.93053
Sterimol/B4: 4.25208	Sterimol/L: 24.7262

Surface and Volume Properties
Accessible surface: 696.626	Positive charged surface: 376.367	Negative charged surface: 304.63	Volume: 383.25
Hydrophobic surface: 628.25	Hydrophilic surface: 68.376

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.