MMsINC Database Search


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MMsINC code: MMs02349683

Type: Ionized
Formula: C₁₇H₂₁N₂O+

SMILES:

O(C)c1cc2n(c3c(c2cc1)cccc3)CC[NH+](C)C

InChI:

InChI=1/C17H20N2O/c1-18(2)10-11-19-16-7-5-4-6-14(16)15-9-8-13(20-3)12-17(15)19/h4-9,12H,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2352 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -3.33935	SlogP: 2.214	Reactive groups: 0

Topological Properties
Globularity: 0.0652511	Sterimol/B1: 2.2032	Sterimol/B2: 4.34475	Sterimol/B3: 4.52183
Sterimol/B4: 8.49503	Sterimol/L: 13.4826

Surface and Volume Properties
Accessible surface: 526.694	Positive charged surface: 388.044	Negative charged surface: 128.09	Volume: 287.25
Hydrophobic surface: 460.618	Hydrophilic surface: 66.076

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:

MMs02349682
NCID-ZINC01725950