MMsINC Database Search


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MMsINC code: MMs02864658

Type: Ionized
Formula: C₁₂H₁₇N₂O+

SMILES:

OCC([NH2+]C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H16N2O/c1-13-10(8-15)6-9-7-14-12-5-3-2-4-11(9)12/h2-5,7,10,13-15H,6,8H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1082 kcal/mol

Physical Properties
Molecular Weight: 205.281 g/mol	logS: -1.24982	SlogP: 0.26447	Reactive groups: 0

Topological Properties
Globularity: 0.121018	Sterimol/B1: 2.4448	Sterimol/B2: 2.49996	Sterimol/B3: 4.52513
Sterimol/B4: 6.21591	Sterimol/L: 13.243

Surface and Volume Properties
Accessible surface: 424.932	Positive charged surface: 315.67	Negative charged surface: 105.866	Volume: 218.125
Hydrophobic surface: 293.188	Hydrophilic surface: 131.744

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02864657
PUBCHEM-ZINC02045324