MMsINC Database Search


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MMsINC code: MMs01698947

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1CCOc2c1cc(cc2)C(NC(=O)Cc1ccccc1)C(C)C

InChI:

InChI=1/C20H23NO3/c1-14(2)20(21-19(22)12-15-6-4-3-5-7-15)16-8-9-17-18(13-16)24-11-10-23-17/h3-9,13-14,20H,10-12H2,1-2H3,(H,21,22)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4571 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.34073	SlogP: 3.60927	Reactive groups: 0

Topological Properties
Globularity: 0.0785835	Sterimol/B1: 2.81508	Sterimol/B2: 3.3542	Sterimol/B3: 4.47141
Sterimol/B4: 6.90136	Sterimol/L: 18.0477

Surface and Volume Properties
Accessible surface: 593.22	Positive charged surface: 405.246	Negative charged surface: 187.975	Volume: 326.125
Hydrophobic surface: 517.526	Hydrophilic surface: 75.694

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.