MMsINC Database Search


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MMsINC code: MMs01975049

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+](CC)CC)c1c(cc2)cccc1

InChI:

InChI=1/C19H22N2O/c1-4-21(5-2)12-17-13(3)20-18-15-9-7-6-8-14(15)10-11-16(18)19(17)22/h6-11H,4-5,12H2,1-3H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3633 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -4.30422	SlogP: 3.09312	Reactive groups: 0

Topological Properties
Globularity: 0.101271	Sterimol/B1: 2.24178	Sterimol/B2: 3.98853	Sterimol/B3: 6.18637
Sterimol/B4: 6.58431	Sterimol/L: 15.7634

Surface and Volume Properties
Accessible surface: 554.071	Positive charged surface: 367.147	Negative charged surface: 169.366	Volume: 313.625
Hydrophobic surface: 471.827	Hydrophilic surface: 82.244

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

MMs01975048
IFLAB-ZINC00140081