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MMsINC code: MMs03001538

Type: Ionized
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O(CC(O)C[NH2+]CCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C19H22N2O2/c22-16(14-23-17-6-2-1-3-7-17)13-20-11-10-15-12-21-19-9-5-4-8-18(15)19/h1-9,12,16,20-22H,10-11,13-14H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4292 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -3.09454	SlogP: 1.71367	Reactive groups: 0

Topological Properties
Globularity: 0.0428081	Sterimol/B1: 3.27674	Sterimol/B2: 4.12605	Sterimol/B3: 4.15932
Sterimol/B4: 4.78818	Sterimol/L: 20.5875

Surface and Volume Properties
Accessible surface: 619.799	Positive charged surface: 412.447	Negative charged surface: 203.086	Volume: 323.625
Hydrophobic surface: 510.303	Hydrophilic surface: 109.496

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03001537
PUBCHEM-ZINC03149234