MMsINC Database Search


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MMsINC code: MMs00915678

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

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

InChI:

InChI=1/C18H23N3O4/c1-20-15-5-3-2-4-13(15)14(17(20)18(23)24)12-16(22)19-6-7-21-8-10-25-11-9-21/h2-5H,6-12H2,1H3,(H,19,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6626 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -2.08808	SlogP: 1.22657	Reactive groups: 0

Topological Properties
Globularity: 0.0627521	Sterimol/B1: 3.20782	Sterimol/B2: 3.897	Sterimol/B3: 4.49995
Sterimol/B4: 7.67366	Sterimol/L: 17.2768

Surface and Volume Properties
Accessible surface: 614.353	Positive charged surface: 465.155	Negative charged surface: 145.573	Volume: 329.25
Hydrophobic surface: 478.65	Hydrophilic surface: 135.703

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.