MMsINC Database Search


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MMsINC code: MMs02101277

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O1CC(CO)C(N(C(=O)C(C)(C)C)C)c2c3c(ccc12)cccc3

InChI:

InChI=1/C20H25NO3/c1-20(2,3)19(23)21(4)18-14(11-22)12-24-16-10-9-13-7-5-6-8-15(13)17(16)18/h5-10,14,18,22H,11-12H2,1-4H3/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.762 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -3.98858	SlogP: 3.4818	Reactive groups: 0

Topological Properties
Globularity: 0.214553	Sterimol/B1: 2.2253	Sterimol/B2: 3.56347	Sterimol/B3: 5.05384
Sterimol/B4: 8.59731	Sterimol/L: 12.5814

Surface and Volume Properties
Accessible surface: 512.269	Positive charged surface: 339.356	Negative charged surface: 167.213	Volume: 317.875
Hydrophobic surface: 395.885	Hydrophilic surface: 116.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.