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MMsINC code: MMs02517092

Type: Ionized
Formula: C₁₆H₂₃N₂O₂+

SMILES:

OC(C1CCC[NH+](C1)CCO)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C16H22N2O2/c19-9-8-18-7-3-5-13(11-18)16(20)15-10-12-4-1-2-6-14(12)17-15/h1-2,4,6,10,13,16-17,19-20H,3,5,7-9,11H2/p+1/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5518 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -1.89839	SlogP: 0.584	Reactive groups: 0

Topological Properties
Globularity: 0.106412	Sterimol/B1: 2.90496	Sterimol/B2: 3.7461	Sterimol/B3: 4.36387
Sterimol/B4: 5.15813	Sterimol/L: 16.0621

Surface and Volume Properties
Accessible surface: 534.303	Positive charged surface: 398.448	Negative charged surface: 130.441	Volume: 284
Hydrophobic surface: 419.991	Hydrophilic surface: 114.312

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02517091
NCID-ZINC06010303