MMsINC Database Search


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MMsINC code: MMs01751248

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O1c2c(cc(cc2)C(C)(C)C)CN(C1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H25NO3/c1-20(2,3)15-6-8-17-14(10-15)12-21(13-24-17)16-7-9-18(22-4)19(11-16)23-5/h6-11H,12-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.142 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -5.10525	SlogP: 4.6242	Reactive groups: 0

Topological Properties
Globularity: 0.0360981	Sterimol/B1: 3.36619	Sterimol/B2: 3.79288	Sterimol/B3: 4.584
Sterimol/B4: 5.22005	Sterimol/L: 17.2894

Surface and Volume Properties
Accessible surface: 601.39	Positive charged surface: 444.533	Negative charged surface: 156.857	Volume: 331
Hydrophobic surface: 501.07	Hydrophilic surface: 100.32

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.