MMsINC Database Search


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MMsINC code: MMs02292827

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(C)c1c2[nH]c(cc2c2c(N(CC2)C(=O)CC)c1C(=O)C)C(OCC)=O

InChI:

InChI=1/C19H22N2O5/c1-5-14(23)21-8-7-11-12-9-13(19(24)26-6-2)20-16(12)18(25-4)15(10(3)22)17(11)21/h9,20H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.06 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -3.38839	SlogP: 2.85487	Reactive groups: 0

Topological Properties
Globularity: 0.0327428	Sterimol/B1: 3.17523	Sterimol/B2: 3.71177	Sterimol/B3: 4.82196
Sterimol/B4: 5.81086	Sterimol/L: 19.096

Surface and Volume Properties
Accessible surface: 609.543	Positive charged surface: 433.628	Negative charged surface: 171.317	Volume: 332.125
Hydrophobic surface: 462.063	Hydrophilic surface: 147.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.