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MMsINC code: MMs00830614

Type: Ionized
Formula: C₁₉H₂₇N₂O₂+

SMILES:

O(C)c1cc2c(NC(C)=C(C[NH+]3CCCCC3CC)C2=O)cc1

InChI:

InChI=1/C19H26N2O2/c1-4-14-7-5-6-10-21(14)12-17-13(2)20-18-9-8-15(23-3)11-16(18)19(17)22/h8-9,11,14H,4-7,10,12H2,1-3H3,(H,20,22)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3289 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -3.43042	SlogP: 2.4248	Reactive groups: 1

Topological Properties
Globularity: 0.0736504	Sterimol/B1: 2.27491	Sterimol/B2: 4.25069	Sterimol/B3: 5.06628
Sterimol/B4: 5.78402	Sterimol/L: 17.075

Surface and Volume Properties
Accessible surface: 581.972	Positive charged surface: 441.091	Negative charged surface: 140.881	Volume: 329.5
Hydrophobic surface: 502.239	Hydrophilic surface: 79.733

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:

MMs00830613
CHEMDIV-ZINC00071453