MMsINC Database Search


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MMsINC code: MMs01348934

Type: Ionized
Formula: C₁₇H₂₀NO+

SMILES:

O=C(C([NH+](C)C)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19NO/c1-18(2)16(13-14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2066 kcal/mol

Physical Properties
Molecular Weight: 254.353 g/mol	logS: -3.39266	SlogP: 1.62507	Reactive groups: 0

Topological Properties
Globularity: 0.193159	Sterimol/B1: 2.32296	Sterimol/B2: 3.54355	Sterimol/B3: 4.13111
Sterimol/B4: 7.49743	Sterimol/L: 13.9832

Surface and Volume Properties
Accessible surface: 503.154	Positive charged surface: 330.836	Negative charged surface: 172.318	Volume: 278.5
Hydrophobic surface: 447.82	Hydrophilic surface: 55.334

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01348933
ENAMINE-ZINC03282756