MMsINC Database Search


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MMsINC code: MMs02958278

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

o1c2c(nc1N1CC(CCC1)C(=O)NCCCOC)cccc2

InChI:

InChI=1/C17H23N3O3/c1-22-11-5-9-18-16(21)13-6-4-10-20(12-13)17-19-14-7-2-3-8-15(14)23-17/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4031 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.36988	SlogP: 2.1969	Reactive groups: 0

Topological Properties
Globularity: 0.027485	Sterimol/B1: 2.8696	Sterimol/B2: 3.06678	Sterimol/B3: 3.83352
Sterimol/B4: 8.46594	Sterimol/L: 18.0805

Surface and Volume Properties
Accessible surface: 615.721	Positive charged surface: 468.829	Negative charged surface: 146.892	Volume: 314.25
Hydrophobic surface: 519.538	Hydrophilic surface: 96.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.