MMsINC Database Search


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MMsINC code: MMs01270696

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O1CCN(CC1)c1ccc(NC(=O)C(OC(=O)c2n(ccc2)C)C)cc1

InChI:

InChI=1/C19H23N3O4/c1-14(26-19(24)17-4-3-9-21(17)2)18(23)20-15-5-7-16(8-6-15)22-10-12-25-13-11-22/h3-9,14H,10-13H2,1-2H3,(H,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.952 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -2.79929	SlogP: 2.4049	Reactive groups: 0

Topological Properties
Globularity: 0.0336328	Sterimol/B1: 2.23078	Sterimol/B2: 3.057	Sterimol/B3: 3.92834
Sterimol/B4: 7.09949	Sterimol/L: 19.8065

Surface and Volume Properties
Accessible surface: 639.965	Positive charged surface: 441.811	Negative charged surface: 198.154	Volume: 341
Hydrophobic surface: 500.123	Hydrophilic surface: 139.842

Pharmacophoric Properties
Hydrogen bond donors: 1	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.