MMsINC Database Search


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MMsINC code: MMs02469627

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

O(C)c1cc2[nH]c3c(CC[NH+](CC=C)C3C)c2cc1

InChI:

InChI=1/C16H20N2O/c1-4-8-18-9-7-14-13-6-5-12(19-3)10-15(13)17-16(14)11(18)2/h4-6,10-11,17H,1,7-9H2,2-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0668 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -2.73245	SlogP: 1.95997	Reactive groups: 0

Topological Properties
Globularity: 0.0386986	Sterimol/B1: 2.37348	Sterimol/B2: 2.52207	Sterimol/B3: 3.81187
Sterimol/B4: 6.32868	Sterimol/L: 17.1656

Surface and Volume Properties
Accessible surface: 511.954	Positive charged surface: 371.422	Negative charged surface: 135.098	Volume: 273.5
Hydrophobic surface: 402.858	Hydrophilic surface: 109.096

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

search links for this molecule:

Parent related molecule:

MMs02469626
NCID-ZINC05518524