MMsINC Database Search


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MMsINC code: MMs01205098

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O(C)c1cc(ccc1)Cn1c(C(=O)NC2CC2)c(C)c(CC)c1C

InChI:

InChI=1/C20H26N2O2/c1-5-18-13(2)19(20(23)21-16-9-10-16)22(14(18)3)12-15-7-6-8-17(11-15)24-4/h6-8,11,16H,5,9-10,12H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.443 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -3.54137	SlogP: 3.88281	Reactive groups: 0

Topological Properties
Globularity: 0.183078	Sterimol/B1: 2.62896	Sterimol/B2: 5.40055	Sterimol/B3: 6.77447
Sterimol/B4: 7.13684	Sterimol/L: 13.1879

Surface and Volume Properties
Accessible surface: 575.816	Positive charged surface: 397.899	Negative charged surface: 177.917	Volume: 341.375
Hydrophobic surface: 465.319	Hydrophilic surface: 110.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.