MMsINC Database Search


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MMsINC code: MMs00597637

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O=C(C)c1ccc(NC(=O)c2ccc(cc2)C2CCCCC2)cc1

InChI:

InChI=1/C21H23NO2/c1-15(23)16-11-13-20(14-12-16)22-21(24)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-14,17H,2-6H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6401 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -6.61512	SlogP: 5.1892	Reactive groups: 0

Topological Properties
Globularity: 0.0285649	Sterimol/B1: 2.70802	Sterimol/B2: 3.56502	Sterimol/B3: 3.83259
Sterimol/B4: 5.12454	Sterimol/L: 20.5151

Surface and Volume Properties
Accessible surface: 597.696	Positive charged surface: 378.388	Negative charged surface: 219.308	Volume: 329
Hydrophobic surface: 517.117	Hydrophilic surface: 80.579

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.