MMsINC Database Search


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MMsINC code: MMs02299120

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(C[NH+](CC1)C)c3C)C

InChI:

InChI=1/C19H22N2O/c1-11-16-10-21(3)8-7-14(16)12(2)19-18(11)15-9-13(22-4)5-6-17(15)20-19/h5-6,9,20H,7-8,10H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6954 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -4.23716	SlogP: 2.78371	Reactive groups: 0

Topological Properties
Globularity: 0.0214228	Sterimol/B1: 2.11291	Sterimol/B2: 2.63718	Sterimol/B3: 2.98179
Sterimol/B4: 7.8117	Sterimol/L: 16.3288

Surface and Volume Properties
Accessible surface: 545.519	Positive charged surface: 403.553	Negative charged surface: 130.33	Volume: 310.25
Hydrophobic surface: 479.338	Hydrophilic surface: 66.181

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02299119
NCID-ZINC01662324