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MMsINC code: MMs03011785

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)CCC(=O)NCCc1ncccc1

InChI:

InChI=1/C19H22N2O3/c1-2-24-17-8-6-15(7-9-17)18(22)10-11-19(23)21-14-12-16-5-3-4-13-20-16/h3-9,13H,2,10-12,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2619 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -2.72794	SlogP: 2.80207	Reactive groups: 0

Topological Properties
Globularity: 0.0138399	Sterimol/B1: 2.5642	Sterimol/B2: 2.94123	Sterimol/B3: 3.37424
Sterimol/B4: 6.58281	Sterimol/L: 21.7434

Surface and Volume Properties
Accessible surface: 649.921	Positive charged surface: 437.53	Negative charged surface: 212.39	Volume: 327.75
Hydrophobic surface: 530.881	Hydrophilic surface: 119.04

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.