MMsINC Database Search


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MMsINC code: MMs00698477

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1)CCC

InChI:

InChI=1/C23H21NO3/c1-2-16-27-23(26)20-12-14-21(15-13-20)24-22(25)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.858 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -6.69196	SlogP: 5.1727	Reactive groups: 0

Topological Properties
Globularity: 0.00720874	Sterimol/B1: 2.63826	Sterimol/B2: 3.10599	Sterimol/B3: 3.50536
Sterimol/B4: 4.66064	Sterimol/L: 24.0289

Surface and Volume Properties
Accessible surface: 663.466	Positive charged surface: 372.411	Negative charged surface: 280.52	Volume: 360.625
Hydrophobic surface: 566.76	Hydrophilic surface: 96.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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.