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MMsINC code: MMs02845953

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

OC(CC[NH+](C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H21NO/c1-18(2)13-12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17,19H,12-13H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4985 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.65755	SlogP: 2.0171	Reactive groups: 0

Topological Properties
Globularity: 0.0687103	Sterimol/B1: 1.98078	Sterimol/B2: 3.83719	Sterimol/B3: 4.35763
Sterimol/B4: 5.88636	Sterimol/L: 17.6154

Surface and Volume Properties
Accessible surface: 545.387	Positive charged surface: 389.708	Negative charged surface: 150.786	Volume: 286.625
Hydrophobic surface: 449.654	Hydrophilic surface: 95.733

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

MMs02845952
PUBCHEM-ZINC02005617