MMsINC Database Search


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MMsINC code: MMs00571742

Type: Ionized
Formula: C₁₇H₂₁N₂O₂+

SMILES:

O1CC[NH+](CC1)CC(O)(c1ccccc1)c1ncccc1

InChI:

InChI=1/C17H20N2O2/c20-17(15-6-2-1-3-7-15,16-8-4-5-9-18-16)14-19-10-12-21-13-11-19/h1-9,20H,10-14H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.127 kcal/mol

Physical Properties
Molecular Weight: 285.367 g/mol	logS: -1.98356	SlogP: 0.5441	Reactive groups: 0

Topological Properties
Globularity: 0.204401	Sterimol/B1: 2.91156	Sterimol/B2: 3.50181	Sterimol/B3: 4.38844
Sterimol/B4: 7.51726	Sterimol/L: 13.6765

Surface and Volume Properties
Accessible surface: 514.075	Positive charged surface: 369.351	Negative charged surface: 144.725	Volume: 290.75
Hydrophobic surface: 464.907	Hydrophilic surface: 49.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00571741
CHEMBLOCK-ZINC04709003