MMsINC Database Search


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MMsINC code: MMs00818028

Type: Ionized
Formula: C₁₉H₂₂N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH+](CC2)C\C=C\c2ccccc2)cc1

InChI:

InChI=1/C19H21N3O2/c23-22(24)19-10-8-18(9-11-19)21-15-13-20(14-16-21)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.467 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -4.39858	SlogP: 2.0131	Reactive groups: 0

Topological Properties
Globularity: 0.0372489	Sterimol/B1: 2.5057	Sterimol/B2: 3.23429	Sterimol/B3: 4.49149
Sterimol/B4: 5.6403	Sterimol/L: 20.3132

Surface and Volume Properties
Accessible surface: 612.137	Positive charged surface: 371.224	Negative charged surface: 240.912	Volume: 329.75
Hydrophobic surface: 486.767	Hydrophilic surface: 125.37

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:

MMs00818027
CHEMBRIDGE-ZINC04980659