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MMsINC code: MMs01534804

Type: Ionized
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O(CC)c1ccc(cc1OC)C(C[NH3+])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H22N2O2/c1-3-23-18-9-8-13(10-19(18)22-2)15(11-20)16-12-21-17-7-5-4-6-14(16)17/h4-10,12,15,21H,3,11,20H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6988 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -3.44721	SlogP: 2.949	Reactive groups: 0

Topological Properties
Globularity: 0.285389	Sterimol/B1: 3.0172	Sterimol/B2: 4.21052	Sterimol/B3: 6.59686
Sterimol/B4: 7.0117	Sterimol/L: 14.4966

Surface and Volume Properties
Accessible surface: 586.492	Positive charged surface: 438.203	Negative charged surface: 143.807	Volume: 319.75
Hydrophobic surface: 447.645	Hydrophilic surface: 138.847

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

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Parent related molecule:

MMs01534803
ENAMINE-ZINC04207204