MMsINC Database Search


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MMsINC code: MMs00002481

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

Oc1c2c(ccc1C1N(CCCC1)C(OC(C)(C)C)=O)cccc2

InChI:

InChI=1/C20H25NO3/c1-20(2,3)24-19(23)21-13-7-6-10-17(21)16-12-11-14-8-4-5-9-15(14)18(16)22/h4-5,8-9,11-12,17,22H,6-7,10,13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.001 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.75355	SlogP: 5.103	Reactive groups: 0

Topological Properties
Globularity: 0.218534	Sterimol/B1: 2.87172	Sterimol/B2: 3.55504	Sterimol/B3: 5.49777
Sterimol/B4: 8.32575	Sterimol/L: 13.9306

Surface and Volume Properties
Accessible surface: 563.485	Positive charged surface: 390.269	Negative charged surface: 167.261	Volume: 329.625
Hydrophobic surface: 479.953	Hydrophilic surface: 83.532

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.