MMsINC Database Search


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MMsINC code: MMs00140024

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(CCn1c2c(nc1C(O)C)cccc2)c1ccccc1C

InChI:

InChI=1/C18H20N2O2/c1-13-7-3-6-10-17(13)22-12-11-20-16-9-5-4-8-15(16)19-18(20)14(2)21/h3-10,14,21H,11-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3665 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.63383	SlogP: 3.83892	Reactive groups: 0

Topological Properties
Globularity: 0.139502	Sterimol/B1: 2.06246	Sterimol/B2: 5.56637	Sterimol/B3: 6.10261
Sterimol/B4: 6.55886	Sterimol/L: 14.9175

Surface and Volume Properties
Accessible surface: 566.435	Positive charged surface: 345.012	Negative charged surface: 221.423	Volume: 300.875
Hydrophobic surface: 480.206	Hydrophilic surface: 86.229

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.