MMsINC Database Search


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MMsINC code: MMs00834510

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+]1CCCCC1CC)cccc2

InChI:

InChI=1/C18H24N2O/c1-3-14-8-6-7-11-20(14)12-16-13(2)19-17-10-5-4-9-15(17)18(16)21/h4-5,9-10,14H,3,6-8,11-12H2,1-2H3,(H,19,21)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1805 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -3.05505	SlogP: 2.86262	Reactive groups: 0

Topological Properties
Globularity: 0.109063	Sterimol/B1: 2.80527	Sterimol/B2: 3.3119	Sterimol/B3: 4.65949
Sterimol/B4: 6.28599	Sterimol/L: 15.3258

Surface and Volume Properties
Accessible surface: 538.026	Positive charged surface: 381.812	Negative charged surface: 151.769	Volume: 303.875
Hydrophobic surface: 465.116	Hydrophilic surface: 72.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00834509
CHEMDIV-ZINC00139752