MMsINC Database Search


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MMsINC code: MMs00973661

Type: Ionized
Formula: C₁₇H₂₃N₂O₂+

SMILES:

O=C(C[NH+]1CCCCC1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C17H22N2O2/c1-13(20)19-10-7-14-11-15(5-6-16(14)19)17(21)12-18-8-3-2-4-9-18/h5-6,11H,2-4,7-10,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2621 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -2.60477	SlogP: 0.84707	Reactive groups: 0

Topological Properties
Globularity: 0.0392607	Sterimol/B1: 2.06448	Sterimol/B2: 3.16582	Sterimol/B3: 3.53714
Sterimol/B4: 6.89834	Sterimol/L: 17.1843

Surface and Volume Properties
Accessible surface: 544.96	Positive charged surface: 400.916	Negative charged surface: 144.044	Volume: 293.875
Hydrophobic surface: 459.632	Hydrophilic surface: 85.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00973660
CHEMDIV-ZINC04959084