MMsINC Database Search


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MMsINC code: MMs01722028

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1CCCOc2c1cc(cc2)C(NC(=O)c1ccccc1)C(C)C

InChI:

InChI=1/C20H23NO3/c1-14(2)19(21-20(22)15-7-4-3-5-8-15)16-9-10-17-18(13-16)24-12-6-11-23-17/h3-5,7-10,13-14,19H,6,11-12H2,1-2H3,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6801 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.48103	SlogP: 4.0705	Reactive groups: 0

Topological Properties
Globularity: 0.120741	Sterimol/B1: 2.40183	Sterimol/B2: 3.62389	Sterimol/B3: 5.71047
Sterimol/B4: 6.93359	Sterimol/L: 16.3548

Surface and Volume Properties
Accessible surface: 579.592	Positive charged surface: 379.754	Negative charged surface: 199.838	Volume: 324.125
Hydrophobic surface: 493.03	Hydrophilic surface: 86.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.