MMsINC Database Search


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MMsINC code: MMs00569739

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)CC(NC(=O)Cc1ccccc1)c1ccc(cc1)C)CC

InChI:

InChI=1/C20H23NO3/c1-3-24-20(23)14-18(17-11-9-15(2)10-12-17)21-19(22)13-16-7-5-4-6-8-16/h4-12,18H,3,13-14H2,1-2H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0144 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.4516	SlogP: 3.44369	Reactive groups: 1

Topological Properties
Globularity: 0.0779896	Sterimol/B1: 2.17206	Sterimol/B2: 3.09583	Sterimol/B3: 4.03279
Sterimol/B4: 10.9218	Sterimol/L: 16.5216

Surface and Volume Properties
Accessible surface: 639.05	Positive charged surface: 413.47	Negative charged surface: 225.581	Volume: 332.5
Hydrophobic surface: 560.456	Hydrophilic surface: 78.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.