MMsINC Database Search


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MMsINC code: MMs00600440

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C20H23NO3/c1-3-23-18-10-9-16(13-19(18)24-4-2)20(22)21-12-11-15-7-5-6-8-17(15)14-21/h5-10,13H,3-4,11-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9489 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.13197	SlogP: 3.94887	Reactive groups: 0

Topological Properties
Globularity: 0.133653	Sterimol/B1: 2.54287	Sterimol/B2: 4.09646	Sterimol/B3: 4.19557
Sterimol/B4: 9.09571	Sterimol/L: 15.1497

Surface and Volume Properties
Accessible surface: 615.854	Positive charged surface: 418.761	Negative charged surface: 197.093	Volume: 327.875
Hydrophobic surface: 525.423	Hydrophilic surface: 90.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.