MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00914970

Type: Neutral
Formula: C₁₉H₂₈N₂O₅

SMILES:

O(CC(O)CNCCCO)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C19H28N2O5/c1-4-25-19(24)18-13(2)21(3)17-7-6-15(10-16(17)18)26-12-14(23)11-20-8-5-9-22/h6-7,10,14,20,22-23H,4-5,8-9,11-12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7791 kcal/mol

Physical Properties
Molecular Weight: 364.442 g/mol	logS: -2.20513	SlogP: 1.73432	Reactive groups: 0

Topological Properties
Globularity: 0.0212303	Sterimol/B1: 2.13951	Sterimol/B2: 2.4459	Sterimol/B3: 4.70347
Sterimol/B4: 10.0503	Sterimol/L: 21.01

Surface and Volume Properties
Accessible surface: 710.336	Positive charged surface: 516.619	Negative charged surface: 188.017	Volume: 361.5
Hydrophobic surface: 529.322	Hydrophilic surface: 181.014

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00914971
CHEMDIV-ZINC03655832