MMsINC Database Search


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MMsINC code: MMs00341313

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(CCCC(=O)NCCc1c2cc(OC)ccc2[nH]c1)c1ccccc1

InChI:

InChI=1/C21H24N2O3/c1-25-18-9-10-20-19(14-18)16(15-23-20)11-12-22-21(24)8-5-13-26-17-6-3-2-4-7-17/h2-4,6-7,9-10,14-15,23H,5,8,11-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3731 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.86117	SlogP: 3.69437	Reactive groups: 0

Topological Properties
Globularity: 0.0287377	Sterimol/B1: 2.5127	Sterimol/B2: 3.38595	Sterimol/B3: 4.22704
Sterimol/B4: 8.87005	Sterimol/L: 21.4531

Surface and Volume Properties
Accessible surface: 691.471	Positive charged surface: 467.763	Negative charged surface: 218.845	Volume: 355.125
Hydrophobic surface: 578.087	Hydrophilic surface: 113.384

Pharmacophoric Properties
Hydrogen bond donors: 2	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.