MMsINC Database Search


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MMsINC code: MMs00135126

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1C(C)C)cccc2)c1ccccc1C

InChI:

InChI=1/C20H24N2O2/c1-14(2)20-21-17-9-5-6-10-18(17)22(20)12-16(23)13-24-19-11-7-4-8-15(19)3/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)=73.1797 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.89707	SlogP: 4.17442	Reactive groups: 0

Topological Properties
Globularity: 0.114822	Sterimol/B1: 2.10557	Sterimol/B2: 5.71243	Sterimol/B3: 6.07174
Sterimol/B4: 6.6493	Sterimol/L: 16.4457

Surface and Volume Properties
Accessible surface: 612.146	Positive charged surface: 386.676	Negative charged surface: 225.469	Volume: 335.75
Hydrophobic surface: 534.086	Hydrophilic surface: 78.06

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.