MMsINC Database Search


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MMsINC code: MMs02332730

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

O=C(CCCC[NH+](C)C)c1[nH]c2c(cccc2)c1C=C

InChI:

InChI=1/C17H22N2O/c1-4-13-14-9-5-6-10-15(14)18-17(13)16(20)11-7-8-12-19(2)3/h4-6,9-10,18H,1,7-8,11-12H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4795 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -3.07481	SlogP: 2.3084	Reactive groups: 0

Topological Properties
Globularity: 0.0251259	Sterimol/B1: 2.45272	Sterimol/B2: 3.9931	Sterimol/B3: 5.10055
Sterimol/B4: 5.64713	Sterimol/L: 18.002

Surface and Volume Properties
Accessible surface: 569.777	Positive charged surface: 409.079	Negative charged surface: 155.278	Volume: 296.75
Hydrophobic surface: 436.534	Hydrophilic surface: 133.243

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:

MMs02332729
NCID-ZINC01703728