MMsINC Database Search


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MMsINC code: MMs00100190

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H24N2O2/c1-20(2,3)15-8-10-17(11-9-15)24-13-16(23)12-22-14-21-18-6-4-5-7-19(18)22/h4-11,14,16,23H,12-13H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2467 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -5.36035	SlogP: 4.0401	Reactive groups: 0

Topological Properties
Globularity: 0.0481343	Sterimol/B1: 3.40442	Sterimol/B2: 3.90532	Sterimol/B3: 4.49968
Sterimol/B4: 5.5588	Sterimol/L: 18.9735

Surface and Volume Properties
Accessible surface: 615.292	Positive charged surface: 395.761	Negative charged surface: 219.531	Volume: 335.875
Hydrophobic surface: 491.082	Hydrophilic surface: 124.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.