MMsINC Database Search


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MMsINC code: MMs01481163

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(C(C(=O)N(C)c1ccccc1)C)C(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H21NO3/c1-16(22(25)23(2)19-12-4-3-5-13-19)26-21(24)15-18-11-8-10-17-9-6-7-14-20(17)18/h3-14,16H,15H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.09 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.92361	SlogP: 3.97697	Reactive groups: 1

Topological Properties
Globularity: 0.06973	Sterimol/B1: 2.59131	Sterimol/B2: 4.00253	Sterimol/B3: 4.13099
Sterimol/B4: 7.05037	Sterimol/L: 18.7538

Surface and Volume Properties
Accessible surface: 625.408	Positive charged surface: 359.207	Negative charged surface: 257.314	Volume: 345.75
Hydrophobic surface: 556.763	Hydrophilic surface: 68.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.