MMsINC Database Search


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MMsINC code: MMs00251438

Type: Neutral
Formula: C₁₉H₂₄N₂O₅

SMILES:

O1CCCC1CN(CC1=Cc2cc(OC)c(OC)cc2NC1=O)C(=O)C

InChI:

InChI=1/C19H24N2O5/c1-12(22)21(11-15-5-4-6-26-15)10-14-7-13-8-17(24-2)18(25-3)9-16(13)20-19(14)23/h7-9,15H,4-6,10-11H2,1-3H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3575 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -3.0945	SlogP: 2.0668	Reactive groups: 0

Topological Properties
Globularity: 0.0550297	Sterimol/B1: 2.18982	Sterimol/B2: 2.62874	Sterimol/B3: 5.04879
Sterimol/B4: 8.3729	Sterimol/L: 17.6636

Surface and Volume Properties
Accessible surface: 618.866	Positive charged surface: 480.311	Negative charged surface: 138.555	Volume: 343.25
Hydrophobic surface: 512.055	Hydrophilic surface: 106.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.