MMsINC Database Search


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MMsINC code: MMs01799299

Type: Ionized
Formula: C₁₃H₁₇N₂O+

SMILES:

Oc1nc2c(cccc2)c(c1)C[NH2+]C(C)C

InChI:

InChI=1/C13H16N2O/c1-9(2)14-8-10-7-13(16)15-12-6-4-3-5-11(10)12/h3-7,9,14H,8H2,1-2H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6365 kcal/mol

Physical Properties
Molecular Weight: 217.292 g/mol	logS: -2.29326	SlogP: 1.6786	Reactive groups: 0

Topological Properties
Globularity: 0.0892554	Sterimol/B1: 2.24829	Sterimol/B2: 4.37429	Sterimol/B3: 4.91203
Sterimol/B4: 5.59641	Sterimol/L: 12.6737

Surface and Volume Properties
Accessible surface: 446.709	Positive charged surface: 287.717	Negative charged surface: 155.263	Volume: 227.5
Hydrophobic surface: 306.405	Hydrophilic surface: 140.304

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

MMs01799298
IBS-ZINC02197385