MMsINC Database Search


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MMsINC code: MMs00117704

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1C)cccc2)c1ccccc1CC=C

InChI:

InChI=1/C20H22N2O2/c1-3-8-16-9-4-7-12-20(16)24-14-17(23)13-22-15(2)21-18-10-5-6-11-19(18)22/h3-7,9-12,17,23H,1,8,13-14H2,2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3159 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.49122	SlogP: 3.77949	Reactive groups: 0

Topological Properties
Globularity: 0.110269	Sterimol/B1: 2.13471	Sterimol/B2: 2.25877	Sterimol/B3: 5.93123
Sterimol/B4: 8.36645	Sterimol/L: 16.3972

Surface and Volume Properties
Accessible surface: 607.079	Positive charged surface: 367.817	Negative charged surface: 239.261	Volume: 331.25
Hydrophobic surface: 506.438	Hydrophilic surface: 100.641

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.