MMsINC Database Search


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MMsINC code: MMs02310791

Type: Ionized
Formula: C₁₂H₁₅N₂O+

SMILES:

o1cccc1C[NH2+]CCc1ncccc1

InChI:

InChI=1/C12H14N2O/c1-2-7-14-11(4-1)6-8-13-10-12-5-3-9-15-12/h1-5,7,9,13H,6,8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0423 kcal/mol

Physical Properties
Molecular Weight: 203.265 g/mol	logS: -1.57671	SlogP: 1.24707	Reactive groups: 0

Topological Properties
Globularity: 0.0227469	Sterimol/B1: 2.50357	Sterimol/B2: 2.76176	Sterimol/B3: 2.93659
Sterimol/B4: 4.73136	Sterimol/L: 16.0471

Surface and Volume Properties
Accessible surface: 453.377	Positive charged surface: 305.672	Negative charged surface: 147.706	Volume: 212.875
Hydrophobic surface: 411.696	Hydrophilic surface: 41.681

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02310790
NCID-ZINC01675452