MMsINC Database Search


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MMsINC code: MMs00650459

Type: Neutral
Formula: C₂₆H₂₁NO₃

SMILES:

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

InChI:

InChI=1/C26H21NO3/c1-2-18-12-14-19(15-13-18)24-16-22(21-10-6-7-11-23(21)27-24)26(29)30-17-25(28)20-8-4-3-5-9-20/h3-16H,2,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.122 kcal/mol

Physical Properties
Molecular Weight: 395.458 g/mol	logS: -7.83872	SlogP: 5.50387	Reactive groups: 0

Topological Properties
Globularity: 0.0105638	Sterimol/B1: 2.04117	Sterimol/B2: 2.33166	Sterimol/B3: 3.45204
Sterimol/B4: 12.0691	Sterimol/L: 18.84

Surface and Volume Properties
Accessible surface: 703.705	Positive charged surface: 383.87	Negative charged surface: 309.477	Volume: 389.125
Hydrophobic surface: 597.571	Hydrophilic surface: 106.134

Pharmacophoric Properties
Hydrogen bond donors: 0	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.