MMsINC Database Search


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MMsINC code: MMs00830641

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C)c1cc2c(ncc(C(OCC)=O)c2NC2CCCCC2)cc1

InChI:

InChI=1/C19H24N2O3/c1-3-24-19(22)16-12-20-17-10-9-14(23-2)11-15(17)18(16)21-13-7-5-4-6-8-13/h9-13H,3-8H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.727 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.00034	SlogP: 4.1647	Reactive groups: 0

Topological Properties
Globularity: 0.0693655	Sterimol/B1: 3.08418	Sterimol/B2: 3.29942	Sterimol/B3: 3.55418
Sterimol/B4: 8.88037	Sterimol/L: 16.7037

Surface and Volume Properties
Accessible surface: 587.948	Positive charged surface: 454.912	Negative charged surface: 130.265	Volume: 328
Hydrophobic surface: 500.822	Hydrophilic surface: 87.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.