MMsINC Database Search


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MMsINC code: MMs00877442

Type: Neutral
Formula: C₂₀H₂₇N₃O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)NCCCN1CCCCCC1

InChI:

InChI=1/C20H27N3O3/c24-18(21-10-7-13-23-11-5-1-2-6-12-23)14-16-15-8-3-4-9-17(15)22-19(16)20(25)26/h3-4,8-9,22H,1-2,5-7,10-14H2,(H,21,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0162 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -3.06028	SlogP: 2.79087	Reactive groups: 0

Topological Properties
Globularity: 0.0478863	Sterimol/B1: 2.55346	Sterimol/B2: 3.67857	Sterimol/B3: 3.83157
Sterimol/B4: 9.07187	Sterimol/L: 19.3513

Surface and Volume Properties
Accessible surface: 651.451	Positive charged surface: 464.424	Negative charged surface: 183.696	Volume: 353.25
Hydrophobic surface: 502.332	Hydrophilic surface: 149.119

Pharmacophoric Properties
Hydrogen bond donors: 4	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.