MMsINC Database Search


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MMsINC code: MMs00869161

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(=O)c1cc(NC(=O)Nc2ccc(cc2)C)ccc1)CCCC

InChI:

InChI=1/C19H22N2O3/c1-3-4-12-24-18(22)15-6-5-7-17(13-15)21-19(23)20-16-10-8-14(2)9-11-16/h5-11,13H,3-4,12H2,1-2H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3614 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -5.1519	SlogP: 4.59592	Reactive groups: 0

Topological Properties
Globularity: 0.0275905	Sterimol/B1: 3.37187	Sterimol/B2: 3.43074	Sterimol/B3: 3.58404
Sterimol/B4: 8.02072	Sterimol/L: 19.618

Surface and Volume Properties
Accessible surface: 638.389	Positive charged surface: 420.239	Negative charged surface: 218.149	Volume: 328.25
Hydrophobic surface: 517.677	Hydrophilic surface: 120.712

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.