MMsINC Database Search


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MMsINC code: MMs02329888

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

O(CC[NH+](C)C)c1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C17H21NO/c1-18(2)12-13-19-17-10-8-16(9-11-17)14-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9988 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.42514	SlogP: 1.80067	Reactive groups: 0

Topological Properties
Globularity: 0.0804337	Sterimol/B1: 2.76003	Sterimol/B2: 2.99695	Sterimol/B3: 4.60921
Sterimol/B4: 4.84556	Sterimol/L: 16.3715

Surface and Volume Properties
Accessible surface: 545.724	Positive charged surface: 406.528	Negative charged surface: 139.195	Volume: 285.875
Hydrophobic surface: 490.331	Hydrophilic surface: 55.393

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02329887
NCID-ZINC01700048