MMsINC Database Search


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MMsINC code: MMs01081210

Type: Neutral
Formula: C₂₆H₂₁NO₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2C)C)CC(=O)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.467 kcal/mol

Physical Properties
Molecular Weight: 395.458 g/mol	logS: -7.35464	SlogP: 5.55834	Reactive groups: 0

Topological Properties
Globularity: 0.00293991	Sterimol/B1: 2.1874	Sterimol/B2: 2.72772	Sterimol/B3: 4.94724
Sterimol/B4: 6.01751	Sterimol/L: 22.646

Surface and Volume Properties
Accessible surface: 700.854	Positive charged surface: 379.68	Negative charged surface: 305.311	Volume: 388.875
Hydrophobic surface: 624.649	Hydrophilic surface: 76.205

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.