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MMsINC code: MMs01943476

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O(C)c1cc2cc([nH]c2cc1OC)C(=O)NCCCN1CCCC1=O

InChI:

InChI=1/C18H23N3O4/c1-24-15-10-12-9-14(20-13(12)11-16(15)25-2)18(23)19-6-4-8-21-7-3-5-17(21)22/h9-11,20H,3-8H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9117 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -2.57547	SlogP: 1.9274	Reactive groups: 0

Topological Properties
Globularity: 0.0212912	Sterimol/B1: 3.31468	Sterimol/B2: 3.51097	Sterimol/B3: 4.09591
Sterimol/B4: 7.3389	Sterimol/L: 20.1706

Surface and Volume Properties
Accessible surface: 647.058	Positive charged surface: 480.177	Negative charged surface: 160.341	Volume: 329.875
Hydrophobic surface: 515.982	Hydrophilic surface: 131.076

Pharmacophoric Properties
Hydrogen bond donors: 2	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.