MMsINC Database Search


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MMsINC code: MMs00823065

Type: Ionized
Formula: C₁₇H₂₇N₂O+

SMILES:

O=C(Nc1ccc(cc1)C[NH+]1CCCCC1)C(C)(C)C

InChI:

InChI=1/C17H26N2O/c1-17(2,3)16(20)18-15-9-7-14(8-10-15)13-19-11-5-4-6-12-19/h7-10H,4-6,11-13H2,1-3H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1126 kcal/mol

Physical Properties
Molecular Weight: 275.416 g/mol	logS: -2.80085	SlogP: 2.5064	Reactive groups: 0

Topological Properties
Globularity: 0.0734726	Sterimol/B1: 2.36055	Sterimol/B2: 2.87424	Sterimol/B3: 4.64406
Sterimol/B4: 4.91536	Sterimol/L: 16.9287

Surface and Volume Properties
Accessible surface: 564.651	Positive charged surface: 424.51	Negative charged surface: 140.141	Volume: 305
Hydrophobic surface: 473.719	Hydrophilic surface: 90.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00823064
CHEMBRIDGE-ZINC04990910