MMsINC Database Search


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MMsINC code: MMs00786583

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O1CCCC1C(=O)N1CCN(CC1)C(=O)c1oc2c(cccc2)c1C

InChI:

InChI=1/C19H22N2O4/c1-13-14-5-2-3-6-15(14)25-17(13)19(23)21-10-8-20(9-11-21)18(22)16-7-4-12-24-16/h2-3,5-6,16H,4,7-12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.112 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.09418	SlogP: 2.20462	Reactive groups: 0

Topological Properties
Globularity: 0.0310158	Sterimol/B1: 1.97226	Sterimol/B2: 2.97688	Sterimol/B3: 3.76199
Sterimol/B4: 7.37411	Sterimol/L: 18.4841

Surface and Volume Properties
Accessible surface: 596.616	Positive charged surface: 420.552	Negative charged surface: 170.013	Volume: 325.25
Hydrophobic surface: 522.243	Hydrophilic surface: 74.373

Pharmacophoric Properties
Hydrogen bond donors: 0	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.