MMsINC Database Search


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MMsINC code: MMs02332874

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(C(CCC)CC)C(=O)Nc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H23NO2/c1-3-8-18(4-2)22-19(21)20-17-13-11-16(12-14-17)15-9-6-5-7-10-15/h5-7,9-14,18H,3-4,8H2,1-2H3,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9304 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -5.66335	SlogP: 5.4808	Reactive groups: 0

Topological Properties
Globularity: 0.0689872	Sterimol/B1: 2.55194	Sterimol/B2: 3.66153	Sterimol/B3: 4.35096
Sterimol/B4: 7.57514	Sterimol/L: 18.4185

Surface and Volume Properties
Accessible surface: 593.165	Positive charged surface: 372.533	Negative charged surface: 209.306	Volume: 313.75
Hydrophobic surface: 514.916	Hydrophilic surface: 78.249

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

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Ions/Tautomers related molecules: no related molecules available.