MMsINC Database Search


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MMsINC code: MMs02315081

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

Oc1c(cccc1C)C[NH+](Cc1cccc(C)c1O)C

InChI:

InChI=1/C17H21NO2/c1-12-6-4-8-14(16(12)19)10-18(3)11-15-9-5-7-13(2)17(15)20/h4-9,19-20H,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3131 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -2.59688	SlogP: 2.46234	Reactive groups: 0

Topological Properties
Globularity: 0.0798493	Sterimol/B1: 2.25328	Sterimol/B2: 2.88641	Sterimol/B3: 4.39874
Sterimol/B4: 6.75687	Sterimol/L: 15.229

Surface and Volume Properties
Accessible surface: 529.029	Positive charged surface: 365.498	Negative charged surface: 163.531	Volume: 289.125
Hydrophobic surface: 458.771	Hydrophilic surface: 70.258

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02315080
NCID-ZINC01681086