MMsINC Database Search


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MMsINC code: MMs02619933

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O1CCCC1C(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CC

InChI:

InChI=1/C18H22N2O4/c1-3-20(18(22)16-5-4-8-24-16)11-13-9-12-6-7-14(23-2)10-15(12)19-17(13)21/h6-7,9-10,16H,3-5,8,11H2,1-2H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0306 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.36397	SlogP: 2.0582	Reactive groups: 0

Topological Properties
Globularity: 0.0886354	Sterimol/B1: 2.32714	Sterimol/B2: 3.29064	Sterimol/B3: 3.99008
Sterimol/B4: 8.00172	Sterimol/L: 16.3717

Surface and Volume Properties
Accessible surface: 571.375	Positive charged surface: 410.471	Negative charged surface: 160.905	Volume: 316.25
Hydrophobic surface: 441.058	Hydrophilic surface: 130.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.