MMsINC Database Search


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MMsINC code: MMs03035859

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O1CCN(CC1)CCCNC(=O)Cc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C19H25N3O4/c1-21-16-6-3-2-5-14(16)15(18(21)19(24)25)13-17(23)20-7-4-8-22-9-11-26-12-10-22/h2-3,5-6H,4,7-13H2,1H3,(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.889 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -2.28985	SlogP: 1.61667	Reactive groups: 0

Topological Properties
Globularity: 0.0409659	Sterimol/B1: 2.87995	Sterimol/B2: 4.10095	Sterimol/B3: 4.10134
Sterimol/B4: 7.54118	Sterimol/L: 18.5231

Surface and Volume Properties
Accessible surface: 646.776	Positive charged surface: 495.928	Negative charged surface: 147.224	Volume: 348.625
Hydrophobic surface: 511.113	Hydrophilic surface: 135.663

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.