MMsINC Database Search


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MMsINC code: MMs02644321

Type: Ionized
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0905 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -4.7937	SlogP: 2.89877	Reactive groups: 0

Topological Properties
Globularity: 0.0895663	Sterimol/B1: 2.83936	Sterimol/B2: 3.40515	Sterimol/B3: 4.01233
Sterimol/B4: 7.02731	Sterimol/L: 16.6986

Surface and Volume Properties
Accessible surface: 580.983	Positive charged surface: 352.256	Negative charged surface: 228.727	Volume: 319.625
Hydrophobic surface: 479.817	Hydrophilic surface: 101.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02644320
PUBCHEM-ZINC00239727